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Title Mechanistic insights into the photoisomerization of N,N′-disubstituted indigos Author info Šimon Budzák, Justina Jovaišaitė ... [et al.] Author Budzák Šimon 1982- (15%) UMBFP08 - Katedra chémie
Co-authors Jovaišaitė Justina (15%)
Huang Chung-Yang (15%)
Baronas Paulius (10%)
Tulaitė Kamilė (10%)
Juršėnas Saulius (10%)
Jacquemin Denis (10%)
Hecht Stefan (15%)
Source document Chemistry - A European Journal. Vol. 28, no. 26 (2022), pp. [1-9]. - Weinheim : Wiley-VCH, 2022 Keywords fotoprepínače - photoswitches počítačová chémia farbivá pigmenty Form. Descr. články - journal articles Language English Country Germany URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 52655 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Highly cooperative photoswitching in dihydropyrene dimers Author info Pauline Liesfeld, Yves Garmshausen ... [et al.] Author Liesfeld Pauline (16%)
Co-authors Garmshausen Yves (14%)
Budzák Šimon 1982- (14%) UMBFP08 - Katedra chémie
Becker Jonas (14%)
Dallmann André (14%)
Jacquemin Denis (14%)
Hecht Stefan (14%)
Source document Angewandte Chemie : international edition. Vol. 59, no. 43 (2020), pp. 19352-19358. - Weinheim : John Wiley & Sons, 2020 Keywords analytická chémia - analytical chemistry koordinačné zlúčeniny kooperatívne spôsobilosti fotochromizmus - photochromism spektroskopia - spectroscopy fotochémia - photochemistry Form. Descr. články - journal articles Language English Country Germany Annotation We present a strategy to achieve highly cooperative photoswitching, where the initial switching event greatly facilitates subsequent switching of the neighboring unit. By linking donor/acceptor substituted dihydropyrenes via suitable pi-conjugated bridges, the quantum yield of the second photochemical ring-opening process could be enhanced by more than two orders of magnitude as compared to the first ring-opening. As a result, the intermediate mixed switching state is not detected during photoisomerization although it is formed during the thermal back reaction. Comparing the switching behavior of various dimers, both experimentally and computationally, helped to unravel the crucial role of the bridging moiety connecting both photochromic units. The presented dihydropyrene dimer serves as model system for longer cooperative switching chains, which, in principle, should enable efficient and directional transfer of information along a molecularly defined path. Moreover, our concept allows URL Link na zdrojový dokument Link do databázy Scopus Public work category ADC No. of Archival Copy 49994 Repercussion category LE BRAS, Laura - LEMARCHAND, Claire - ALOISE, Stephane - ADAMO, Carlo - PINEAU, Nicolas - PERRIER, Aurelie. Modeling photonastic materials : a first computational study. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 11, pp. 7017-7032.
GHOSH, Sanjib - HOSSAIN, Munshi Sahid - CHATTERJEE, Sheelbhadra - RAHAMAN, Sk Atiur - BANDYOPADHYAY, Subhajit. Light-gated modulation of electronic mobility of a dihydropyrene-based photochromic coordination polymer. In ACS applied materials and interfaces. ISSN 1944-8244, 2020, vol. 12, no. 47, pp. 52983-52991.
LVOV, Andrey G. - BREDIHHIN, Aleksei. Azulene as an ingredient for visible-light- and stimuli-responsive photoswitches. In Organic and biomolecular chemistry. ISSN 1477-0520, 2021, vol. 19, no. 20, pp. 4460-4468.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Observation of collective photoswitching in free-standing TATA-based azobenzenes on Au(111) Author info Talina R. Rusch, Alexander Schlimm ... [et al.] Author Rusch Talina R. (11%)
Co-authors Schlimm Alexander (11%)
Krekiehn Nicolai R. (11%)
Tellkamp Tobias (11%)
Budzák Šimon 1982- (11%) UMBFP08 - Katedra chémie
Jacquemin Denis (11%)
Tuczek Felix (11%)
Herges Rainer (11%)
Magnussen Olaf M. (12%)
Source document Angewandte Chemie : international edition. Vol. 59, no. 39 (2020), pp. 17192-17196. - Weinheim : John Wiley & Sons, 2020 Keywords pozorovanie - observation mikroskopia - microscopy excitations Form. Descr. články - journal articles Language English Country Germany URL Link na plný text Public work category ADC No. of Archival Copy 48518 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title General principles for the design of visible-light-responsive photoswitches: tetra-ortho-chloro-azobenzenes Author info Lucien N. Lameijer, Šimon Budzák ... [et al.] Author Lameijer Lucien N. (16%)
Co-authors Budzák Šimon 1982- (14%) UMBFP08 - Katedra chémie
Simeth Nadja A. (14%)
Hansen Mickel J. (14%)
Feringa Ben L. (14%)
Jacquemin Denis (14%)
Szymanski Wiktor (14%)
Source document Angewandte Chemie : international edition. Vol. 59, no. 48 (2020), pp. 21663-21670. - Weinheim : John Wiley & Sons, 2020 Keywords fotochromizmus - photochromism fotoprepínače - photoswitches TD-DFT Form. Descr. články - journal articles Language English Country Germany URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 49992 Repercussion category LVOV, Andrey G. - BREDIHHIN, Aleksei. Azulene as an ingredient for visible-light- and stimuli-responsive photoswitches. In Organic and biomolecular chemistry. ISSN 1477-0520, 2021, vol. 19, no. 20, pp. 4460-4468.
UHL, Edgar - WOLFF, Friederike - MANGAL, Sriyash - DUBE, Henry - ZANIN, Esther. Light-controlled cell-cycle arrest and apoptosis. In Angewandte Chemie : international edition. ISSN 1433-7851, 2021, vol. 60, no. 3, pp. 1187-1196.
LENTES, Pascal - FRUHWIRT, Philipp - FREISSMUTH, Hilde - MOORMANN, Widukind - KRUSE, Fabian - GESCHEIDT, Georg - HERGES, Rainer. Photoswitching of diazocines in aqueous media. In Journal of organic chemistry. ISSN 0022-3263, 2021, vol. 86, no. 5, pp. 4355-4360.
LEISTNER, Anna-Lena - KIRCHNER, Susanne - KARCHER, Johannes - BANTLE, Tobias - SCHULTE, Mariam L. - GOEDTEL, Peter - FENGLER, Christian - PIANOWSKI, Zbigniew L. Fluorinated azobenzenes switchable with red light. In Chemistry - a European journal. ISSN 0947-6539, 2021, vol. 27, no. 31, pp. 8094-8099.
SARKAR, Sayan - SARKAR, Piyali - GHOSH, Pradyut. Heteroditopic macrobicyclic molecular vessels for single step aerial oxidative transformation of primary alcohol appended cross azobenzenes. In Journal of organic chemistry. ISSN 0022-3263, 2021, vol. 86, no. 9, pp. 6648-6664.
XU, Xingtang - WU, Bo - ZHANG, Peng - XING, Youmei - SHI, Ke - FANG, Weihua - YU, Haifeng - WANG, Guojie. Arylazopyrazole-based dendrimer solar thermal fuels : stable visible light storage and controllable heat release. In ACS applied materials and interfaces. ISSN 1944-8244, 2021, vol. 13, no. 19, pp. 22655-22663.
SCHULTZKE, Sven - WALTHER, Melanie - STAUBITZ, Anne. Active ester functionalized azobenzenes as versatile building blocks. In Molecules. ISSN 1420-3049, 2021, vol. 26, no. 13, pp. 1-13.
LV, Shasha - LI, Xiyu - YANG, Li - REN, Hao - JIANG, Jun. Computational design of photoswitchable anion receptors : red-shifted and bistable di-ortho-fluoro di-ortho-chloro azobenzene derivatives. In Chemical physics. ISSN 0301-0104, 2021, vol. 548, art. no. 111246, pp. [1-7].
SINGH, Sandeep - KUMAR, Raman - CHOHAN, Jasgurpreet Singh. Comparative analysis for natural and zycobond modified soil for green development. In Journal of green engineering. ISSN 1904-4720, 2020, vol. 10, no. 10, pp. 8251-8258.
CUÉTARA-GUADARRAMA, Fabián - VONLANTHEN, Mireille - SORROZA-MARTÍNEZ, Kendra - GONZÁLEZ-MÉNDEZ, Israel - RIVERA, Ernesto. Photoisomerizable azobenzene dyes incorporated into polymers and dendrimers. Influence of the molecular aggregation on the nonlinear optical properties. In Dyes and pigments. ISSN 0143-7208, 2021, vol. 194, art. no. 109551, pp. [1-22].
HE, Yixin - SHANGGUAN, Zhichun - ZHANG, Zhao-Yang - XIE, Mingchen - YU, Chunyang - LI, Tao. Azobispyrazole family as photoswitches combining (near-) quantitative bidirectional isomerization and widely tunable thermal half-lives from hours to years. In Angewandte Chemie : international edition. ISSN 1433-7851, 2021, vol. 60, no. 30, pp. 16539-16546.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Efficient light-induced pK(a) modulation coupled to base-catalyzed photochromism Author info Johannes Gurke ... [et al.] Author Gurke Johannes (20%)
Co-authors Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Schmidt Bernd M. (20%)
Jacquemin Denis (20%)
Hecht Stefan (20%)
Source document Angewandte Chemie : international edition : a journal of the German Chemical Society. Vol. 57, no. 17 (2018), pp. 4797-4801. - Weinheim : Wiley-VCH, 2018 Keywords fotoprepínače - photoswitches acidity aromaticity diarylethenes fotochromizmus - photochromism Language English Country Germany systematics 54 Annotation Photoswitchable acid-base pairs, whose pK(a) values can be reversibly altered, are attractive molecular tools to control chemical and biological processes with light. A significant, light-induced pK(a) change of three units in aqueous medium has been realized for two thermally stable states, which can be interconverted using UV and green light. The light-induced pK(a) modulation is based on incorporating a 3-H-thiazol-2-one moiety into the framework of a diarylethene photoswitch, which loses the heteroaromatic stabilization of the negatively charged conjugate base upon photochemical ring closure, and hence becomes significantly less acidic. In addition, the efficiency of the photoreactions is drastically increased in the deprotonated state, giving rise to catalytically enhanced photochromism. It appears that protonation has a significant influence on the shape of the ground- and excited-state potential energy surfaces, as indicated by quantum-chemical calculations. Public work category ADC No. of Archival Copy 43297 Repercussion category LVOV, Andrey G. - KHUSNIYAROV, Marat M. - SHIRINIAN, Valerii Z. Azole-based diarylethenes as the next step towards advanced photochromic materials. In Journal of photochemistry and photobiology C : photochemistry reviews. ISSN 1389-5567, 2018, vol. 36, pp. 1-23.
KOEPPE, Benjamin - RUEHL, Steffen - ROEMPP, Florian. Towards more effective, reversible pH control by visible light alone : a thioindigo photoswitch undergoing a strong pK(a) modulation by isomer-specific hydrogen bonding. In ChemPhotoChem. ISSN 2367-0932, 2019, vol. 3, no. 2, pp. 71-74.
NIHEI, Masayuki - YANAI, Yuta - NATKE, Dominik - TAKAYAMA, Ryo - KATO, Marina - SEKINE, Yoshihiro - RENZ, Franz - OSHIO, Hiroki. Solid-state hydrogen-bond alterations in a [Co2Fe2] complex with bifunctional hydrogen-bonding donors. In CHemistry - a European journal. ISSN 0947-6539, 2019, vol. 25, no. 31, pp. 7449-7452.
GOLE, Bappaditya - KAUFFMANN, Brice - MAURIZOT, Victor - HUC, Ivan - FERRAND, Yann. Light-controlled conformational switch of an aromatic oligoamide foldamer. In Angewandte Chemie : international edition. ISSN 1433-7851, 2019, vol. 58, no. 24, pp. 8063-8067.
PARSONS, Drew F. - SALIS, Andrea. A thermodynamic correction to the theory of competitive chemisorption of ions at surface sites with nonelectrostatic physisorption. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 2.
LIU, Di - SPONZA, Alvaro D. - YANG, Dandan - CHIU, Melanie. Modulating polymer dispersity with light : cationic polymerization of vinyl ethers using photochromic initiators. In Angewandte Chemie : international edition. ISSN 1433-7851, 2019, vol. 58, no. 45, pp. 16210-16216.
AMOUROUX, Baptiste - ROUX, Clement - MICHEAU, Jean-Claude - GAUFFRE, Fabienne - COUDRET, Christophe. A photochemical determination of luminescence efficiency of upconverting nanoparticles. In Beilstein journal of organic chemistry. ISSN 1860-5397, 2019, vol. 15, pp. 2671-2677.
MIZUTSU, Ryo - ASATO, Ryosuke - MARTIN, Colin J. - YAMADA, Mihoko - NISHIKAWA, Yoshiko - KATAO, Shohei - YAMADA, Miku - NAKASHIMA, Takuya - KAWAI, Tsuyoshi. Photo-Lewis acid generator based on radical-free 6 pi photo-cyclization reaction. In Journal of the American chemical society. ISSN 0002-7863, 2019, vol. 141, no. 51, pp. 20043-20047.
LVOV, Andrey G. - YADYKOV, Anton V. - LYSSENKO, Konstantin A. - HEINEMANN, Frank W. - SHIRINIAN, Valerii Z. - KHUSNIYAROV, Marat M. Reversible shifting of a chemical equilibrium by light : the case of keto-enol tautomerism of a beta-ketoester. In Organic letters. ISSN 1523-7060, 2020, vol. 22, no. 2, pp. 604-609.
BERTON, Cesare - BUSIELLO, Daniel Maria - ZAMUNER, Stefano - SOLARI, Euro - SCOPELLITI, Rosario - FADAEI-TIRANI, Farzaneh - SEVERIN, Kay - PEZZATO, Cristian. Thermodynamics and kinetics of protonated merocyanine photoacids in water. In Chemical science. ISSN 2041-6520, 2020, vol. 11, no. 32, pp. 8457-8468.
LUDWIG, Jannis - HELBERG, Julian - ZIPSE, Hendrik - HERGES, Rainer. Azo-dimethylaminopyridine-functionalized Ni(II)-porphyrin as a photoswitchable nucleophilic catalyst. In Beilstein journal of organic chemistry. ISSN 1860-5397, 2020, vol. 16, pp. 2119-2126.
KAISER, Christoph - HALBRITTER, Thomas - HECKEL, Alexander - WACHTVEITL, Josef. Proton-transfer dynamics of photoacidic merocyanines in aqueous solution. In Chemistry - a European journal. ISSN 0947-6539, 2021, vol. 27, no. 35, pp. 9160-9173.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study Author info Šimon Budzák, Denis Jacquemin Author Budzák Šimon 1982- (60%) UMBFP08 - Katedra chémie
Co-authors Jacquemin Denis (40%)
Source document Physical Chemistry Chemical Physics. Vol. 20, no. 38 (2018), pp. 25031-25038. - Cambridge : The Royal Society of Chemistry (RSC), 2018 Keywords julolidine excited-state proton transfer Language English Country Great Britian systematics 54 Annotation We have studied, using ab initio tools, a series of recently prepared fluorescent julolidine derivatives, undergoing Excited State Intramolecular Proton Transfer (ESIPT). We show that the computed free energy change in the excited state (Delta G(ES)) can be used to predict the preference for enol, keto, or dual emission. Indeed, two julolidine molecules experimentally show dual emission, consistent with our finding of a small DGES. In agreement with experimental outcomes the complexation between the ESIPT centre and BF2 increases the rigidity of the fluorophore and greatly facilitates emission at energies close to the original enol (E*) fluorescence band. The protonation of the imino group also suppresses ESIPT and sole E* emission is obtained. We disclose that chemical substitution can significantly tune the radiationless deactivation of the enol related to the C=N bond rotation of the ESIPT centre. While there is a significant barrier for the experimentally studied compounds we have Public work category ADC No. of Archival Copy 43299 Repercussion category SUN, Xiaofei - KONG, Chuipeng - ZHANG, Hongxing. Sensing mechanism of a fluorescent probe for thiophenols : invalidity of excited-state intramolecular proton transfer mechanism. In Spectrochimica acta. Part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2020, vol. 231, art. no. 118129, pp. 1-7.
DAVID, Ezhumalai - COLOMBO, Alessia - DRAGONETTI, Claudia - PALANISAMI, Nallasamy. Novel ferrocene-appended beta-ketoimines and related BF2 derivatives with significant aggregation-induced emission and second-order nonlinear optical properties. In Chemistry : a European journal. ISSN 0947-6539, 2021, vol. 27, no. 24, pp. 7124-7137.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules Author info Šimon Budzák, Giovanni Scalmani, Denis Jacquemin Author Budzák Šimon 1982- (40%) UMBFP08 - Katedra chémie
Co-authors Scalmani Giovanni (20%)
Jacquemin Denis (40%)
Source document Journal of Chemical Theory and Computation. Vol. 13, no. 12 (2017), pp. 6237-6252. - Washington : The American Chemical Society, 2017 Keywords excitované stavy predpovede geometrií metódy spriahnutých klastrov CASPT2 Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 41443 Repercussion category MARSILI, Emanuele - PRLJ, Antonio - CURCHOD, Basile F. E. Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. In Physical chemistry chemical physics. ISSN 1463-9076, 2021, vol. 23, no. 23, pp. 12945-12949.
CAYLAK, Onur - BAUMEIER, Bjorn. Excited-state geometry optimization of small molecules with many-body green's functions theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 2, pp. 879-888.
KRETZ, Bernhard - EGGER, David A. Accurate molecular geometries in complex excited-state potential energy surfaces from time-dependent density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 1, pp. 357-366.
GROTJAHN, Robin - LAUTER, Gregor J. - HAASLER, Matthias - KAUPP, Martin. Evaluation of local hybrid functionals for electric properties : dipole moments and static and dynamic polarizabilities. In Journal of physical chemistry A. ISSN 1089-5639, 2020, vol. 124, no. 40, pp. 8346-8358.
GROTJAHN, Robin - KAUPP, Martin. Validation of local hybrid functionals for excited states : structures, fluorescence, phosphorescence, and vibronic spectra. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 9, pp. 5821-5834.
VIKRAMADITYA, Talapunur - LIN, Shiang-Tai. Accurate prediction of vertical emission from excited-state tuning of range-separated density functional theory. In Journal of physical chemistry C. ISSN 1932-7447, 2020, vol. 124, no. 33, pp. 17964-17970.
LI YUAN-YUAN - HU ZHU-BIN - SUN HAI-TAO - SUN ZHEN-RONG. Density functional theory studies on the excited-state properties of Bilirubin molecule. In Acta physica Sinica. ISSN 1000-3290, 2020, vol. 69, no. 16, pp. [1-8].
PARK, Jae Woo - AL-SAADON, Rachael - MACLEOD, Matthew K. - SHIOZAKI, Toru - VLAISAVLJEVICH, Bess. Multireference electron correlation methods : journeys along potential energy surfaces. In Chemical reviews. ISSN 0009-2665, 2020, vol. 120, no. 13, pp. 5878-5909.
SCOTT, Thais R. - HERMES, Matthew R. - SAND, Andrew M. - OAKLEY, Meagan S. - TRUHLAR, Donald G. - GAGLIARDI, Laura. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 1.
WANG, Jun - DURBEEJ, Bo. How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? In Journal of computational chemistry. ISSN 0192-8651, 2020, vol. 41, no. 18, pp. 1718-1729.
FANG, Changfeng - DURBEEJ, Bo. Calculation of free-energy barriers with TD-DFT : a case study on excited-state proton transfer in indigo. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 40, pp. 8485-8495.
GROTJAHN, Robin - FURCHE, Filipp - KAUPP, Martin. Development and implementation of excited-state gradients for local hybrid functionals. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 10, pp. 5508-5522.
DASH, Monika - FELDT, Jonas - MORONI, Saverio - SCEMAMA, Anthony - FILIPPI, Claudia. Excited states with selected configuration interaction-quantum Monte Carlo : chemically accurate excitation energies and geometries. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 9, pp. 4896-4906.
CHATTOPADHYAY, Sudip. Simplified treatment of electronic structures of the lowest singlet and triplet states of didehydropyrazines. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 28, pp. 5980-5994.
SCOTT, Thais - NIEMAN, Reed - LUXON, Adam - ZHANG, Boyi - LISCHKA, Hans - GAGLIARDI, Laura - PARISH, Carol A. A multireference ab initio study of the diradical isomers of pyrazine. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 10, pp. 2049-2057.
BIJINA, Padinjare Veetil - SURESH, Cherumuttathu H. Hidden dicarbene nature of acetylenes and captodative bonding on carbon. In ChemPhysChem. ISSN 1439-4235, 2018, vol. 19, no. 23, pp. 3266-3272.
BICZYSKO, Malgorzata - KRUPA, Justyna - WIERZEJEWSKA, Maria. Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light. In Faraday discussions. ISSN 1359-6640, 2018, vol. 212, pp. 421-441.
ROBINSON, David. Comparison of the transition dipole moments calculated by TDDFT with high level wave function theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 10, pp. 5303-5309.
MESTER, David - NAGY, Peter R. - KALLAY, Mihaly. Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 148, no. 9, pp. [1-17].
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples Author info Joanna Bednarska, Robert Zaleśny ... [et al.] Author Bednarska Joanna (30%)
Co-authors Zaleśny Robert 1977- (30%)
Bartkowiak Wojciech (10%)
Ośmiałowski Borys (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Jacquemin Denis (10%)
Source document Journal of Chemical Theory and Computation. Vol. 13, no. 9 (2017), pp. 4347-4356. - Washington : The American Chemical Society, 2017 Keywords vibrationally resolved spectra fluoroborate dyes density functional theory Language English Country United States of America systematics 54 Annotation This article aims at a quantitative assessment of the performances of a panel of exchange-correlation functionals, including semilocal (BLYP and PBE), global hybrids (B3LYP, PBE0, M06, BHandHLYP, M06-2X, and M06-HF), and range-separated hybrids (CAM-B3LYP, LC-omega PBE, LC-BLYP, omega B97X, and omega B97X-D), in predicting the vibrationally resolved absorption spectra of BF2-carrying compounds. To this end, for 19 difluoroborates as examples, we use, as a metric, the vibrational reorganization energy (lambda(vib)) that can be determined based on the computationally efficient linear coupling model (a.k.a. vertical gradient method). The reference values of were determined by employing the CC2 method combined with the cc-pVTZ basis set for a representative subset of molecules. To validate the performances of CC2, comparisons with experimental data have been carried out as well. This study shows that the vibrational reorganization energy, involving Huang-Rhys factors and normal-mode freque URL Link na plný text Public work category ADC No. of Archival Copy 41480 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Shedding light on the photoisomerization pathway of donor-acceptor Stenhouse adducts Author info Mariangela Di Donato, Michael M. Lerch ... [et al.] Author Di Donato Mariangela (15%)
Co-authors Lerch Michael M. (15%)
Lapini Andrea (5%)
Laurent Adéle D. (10%)
Iagatti Alessandro (5%)
Bussotti Laura (5%)
Ihrig Svante P. (5%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Jacquemin Denis (5%)
Szymański Wiktor (5%)
Buma Wybren Jan (10%)
Foggi Paolo (5%)
Feringa Ben L. (5%)
Source document Journal of the American Chemical Society. Vol. 139, no. 44 (2017), pp. 15596-15599. - Washington : The American Chemical Society, 2017 Keywords molekulové fotoprepínače - molecular photoswitches donorno-akceptorové Stenhousove adukty ultra-fast spectroscopy DFT metóda Language English Country United States of America systematics 54 Annotation Donor-acceptor Stenhouse adducts (DASAs) are negative photochromes that hold great promise for a variety of applications. Key to optimizing their switching properties is a detailed understanding of the photoswitching mechanism, which, as yet, is absent. Here we characterize the actinic step of DASA-photoswitching and its key intermediate, which was studied using a combination of ultrafast visible and IR pump-probe spectroscopies and TD-DFT calculations. Comparison of the time-resolved IR spectra with DFT computations allowed to unambiguously identify the structure of the intermediate, confirming that light absorption induces a sequential reaction path in which a Z-E photoisomerization of C-2-C-3 is followed by a rotation around C-3-C-4 and a subsequent thermal cyclization step. First and second-generation DASAs share a common photoisomerization mechanism in chlorinated solvents with notable differences in kinetics and lifetimes of the excited states. The photogenerated intermediate of URL Link na plný text Public work category ADC No. of Archival Copy 41477 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Exploring the solvatochromism of betaine 30 with ab initio tools Subtitle from accurate gas-phase calculations to implicit and explicit solvation models Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Co-authors Jaunet-Lahary Titouan (16%)
Laurent Adéle D. (16%)
Laurence Christian (16%)
Medveď Miroslav 1971- (16%) UMBFP08 - Katedra chémie
Jacquemin Denis (16%)
Source document Chemistry - A European Journal. Vol. 23, no. 17 (2017), pp. 4108-4119. - Weinheim : Wiley-VCH, 2017 Keywords solvatochromism solvatochromizmus betain 30 Language English Country Germany Annotation Betaine 30 is known for the extraordinary solvatochromism of its visible absorption band that goes from lambda=882 nm in tetrachloromethane to lambda=453 nm in water (Delta lambda=similar to 429nm). This large blueshift partly originates from a dramatic decrease of the dipole moment upon excitation. Despite several decades of research, experimental works still disagree on the exact value of the excess dipole moment, the orientation of the dipole moment of the excited-state, the role and amplitude of the change of the polarisability upon excitation as well as on the gas-phase excitation energy. In this work, we present an in-depth theoretical investigation. First, we carefully tested several levels of theory on the model system and next calculated the electric properties of betaine 30 at the CC2 level. Our best estimates are Delta mu = -7 D for the excess dipole moment, that is, a significant decrease but no change of direction, a Delta alpha value of -120 a. u. and a gas-phase vertical excitation energy of 1.127 eV. The implicit solvation models are able to reproduce the experimental trends, with large correlation coefficients for non-hydrogen-bond-donating solvents, the smallest rootmean-square deviation error being reached with the vertical excitation model (VEM). The explicit effective fragment potential method combined with time-dependent density functional theory (TD-DFT) in a QM/MM framework provides accurate estimates for hydrogen-bond-donating solvents, whereas the addition of a dispersion correction is needed to restore the correct solvatochromic direction in tetrachloromethane. Public work category ADC No. of Archival Copy 41297 Repercussion category BRANDAO, Idney - FRANCO, Leandro R. - FONSECA, Tertius L. - CASTRO, Marcos A. - GEORG, Herbert C. Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes. In Journal of chemical physics. ISSN 0021-9606, 2017, vol. 146, no. 22.
CATALAN, Javier - REICHARDT, Christian. Solvation by glycerol at temperatures from 353 to 77 K: its solvatochromic characterization and use to block the molecular structure of conformationally flexible structures. In Journal of physical chemistry A. ISSN 1089-5639, 2017, vol. 121, no. 38, pp. 7114-7120.
PRAMOD, A. G. - RENUKA, G. G. - SHIVASHANKAR, K. - BOREGOWDA, P. - NADAF, Y. F. Solvent influence on the photophysical properties of 4-(2-oxo-2H-benzo[h]chromen-4-ylmethoxy)-benzaldehyde. In AIP conference proceedings : 2nd international conference on condensed matter and applied physics, Bikaner, 24th-25th November 2017. Melville : American institute of physics, 2018. ISBN 978-0-7354-1648-2, pp. [1-4].
MERA-ADASME, Raul - DOMINGUEZ, Moises. A computationally-derived model for the solvatochromism of p-phenolates with high predictive power. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 26, pp. 18127-18132.
LI, Kai - SU, Xi - WANG, Yixuan - TAO, Furong - CUI, Yuezhi - ZHANG, Huayong - LI, Tianduo. D-pi-a type barbituric derivatives : aggregation induced emission, mechanofluorochromic and solvatochromic properties. In Journal of luminescence. ISSN 0022-2313, 2018, vol. 203, pp. 50-58.
MERA-ADASME, Raul - CAROLI REZENDE, Marcos - DOMINGUEZ, Moises. On the physical-chemical nature of solvent polarizability and dipolarity. In Spectrochimica acta. Part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2020, vol. 229, art. no. 118008, pp. 1-6.
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