Excited-state intramolecular proton transfer reaction modulated by low-frequency vibrations: An effect of an electron-donating substituent on the dually fluorescent bis-benzoxazole

被引：11

作者：

Sepiol, J. ^{[1
]}

Grabowska, A. ^{[1
]}

Borowicz, P. ^{[1
]}

Kijak, M. ^{[1
]}

Broquier, M. ^{[2
,3
]}

Jouvet, Ch. ^{[2
,3
]}

Dedonder-Lardeux, C. ^{[2
,3
]}

Zehnacker-Rentien, A. ^{[2
]}

机构：

[1] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland

[2] Univ Paris Sud, CNRS, ISMO, UPR 8214, F-91405 Orsay, France

[3] Univ Paris 11, Ctr Laser Univ Paris Sud, F-91405 Orsay, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 03期

关键词：

TRANSIENT ABSORPTION; SPECTROSCOPY; EMISSION; KINETICS; DERIVATIVES; DYNAMICS; SINGLE; ACID;

D O I：

10.1063/1.3609759

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Excited-state intramolecular proton transfer (ESIPT) reaction has been studied in a molecule showing dual fluorescence, the 2,5-bis(2-benzoxazolyl)-4-methoxyphenol (BBMP), and its isotopomers, where the methoxy, and alternatively, the OH group has been deuterated. Attention is focused on the influence of electron donating OCH3 substituent on fast excited state reaction. Comparison between the resonance-enhanced multiphoton ionization spectrum and the laser-induced excitation of the primary and phototautomeric emissions has been done. The geometry, electron density distribution, vibrational structure as well as the potential energy profiles in the S-0 and S-1 states of four possible rotameric forms of BBMP were calculated with application of the density functional theory (DFT). It allowed identifying the most probable conformer and assessing the role of low-frequency motions for the ESIPT efficiency. (C) 2011 American Institute of Physics. [doi:10.1063/1.3609759]

引用

页数：12