TY - JOUR
T1 - An Investigation of Excited-State Intramolecular Proton Transfer Mechanism of New Chromophore
AU - Cui , Yanling
AU - Li , Pengyu
AU - Wang , Jing
AU - Song , Peng
AU - Xia , Lixin
JO - Journal of Atomic and Molecular Sciences
VL - 1
SP - 23
EP - 33
PY - 2015
DA - 2015/06
SN - 6
DO - http://doi.org/10.4208/jams.100314.010115a
UR - https://global-sci.org/intro/article_detail/jams/8178.html
KW - Hydrogen bond, ESIPT, TDDFT, Potential energy curve.
AB - <p style="text-align: justify;">Based on the time-dependent density functional theory (TDDFT), the excited
state intramolecular proton transfer (ESIPT) mechanism of a new compound 1
chromophore synthesized and designed by Liu et al. [Journal of Photochemistry and
Photobiology B: Biology., 138 (2014), 75-79] has been investigated theoretically. The
calculations of primary bond lengths, angles and the IR vibrational spectra verified
the intramolecular hydrogen bond was strengthened. The fact that reproduced the
experimental absorbance and fluorescence emission spectra well theoretically demonstrates
that the TDDFT theory we adopted is reasonable and effective. In addition,
intramolecular charge transfer based on the frontier molecular orbitals demonstrated
the indication of the ESIPT reaction. The constructed potential energy curves of ground
state and the first excited state based on keeping the O-H distance fixed at a serious of
values have been used to illustrate the ESIPT process. A little barrier of 2.45 kcal/mol
in the first excited state potential energy curve provided the transfer mechanism. Further,
the phenomenon of fluorescence quenching has been explained reasonably based
on the ESIPT mechanism.</p>