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Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study
SYS 0263812 LBL 00777^^^^^2200205^^^450 005 20240513122837.1 014 $a 000449171800057 $2 CCC 014 $a 000449171800057 $2 WOS CC. SCIE 014 $a 30246202 $2 MEDLINE 014 $a 30246202 $2 PubMed 014 $a 2-s2.0-85054363194 $2 SCOPUS 017 70
$a 10.1039/c8cp04356f $2 DOI 035 $a biblio/85576 $2 CREPC2 100 $a 20181008d2018 m y slo 03 ba 101 0-
$a eng 102 $a GB 200 1-
$a Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study $f Šimon Budzák, Denis Jacquemin 330 $a 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 463 -1
$1 001 umb_un_cat*0288905 $1 200 1 $a Physical Chemistry Chemical Physics $v Vol. 20, no. 38 (2018), pp. 25031-25038 $1 210 $a Cambridge $c The Royal Society of Chemistry (RSC) $d 2018 $1 011 $a 1463-9076 $1 011 $a 1463-9084 606 0-
$3 umb_un_auth*0270341 $a julolidine 606 0-
$3 umb_un_auth*0270342 $a excited-state proton transfer 615 $n 54 $a Chémia 675 $a 54 700 -1
$3 umb_un_auth*0121328 $a Budzák $b Šimon $f 1982- $p UMBFP08 $9 60 $4 070 $T Katedra chémie 701 -1
$3 umb_un_auth*0107850 $a Jacquemin $b Denis $4 070 $9 40 801 $a SK $b BB301 $g AACR2 $9 unimarc sk T85 $x existuji fulltexy
Number of the records: 1