TY - JOUR
T1 - ESIPT of 1-[N-(2-Pyridyl) Aminomethylidene]-2(1H)-Naphtalenone: A TDDFT Study
AU - Yang , Dapeng
AU - Zheng , Rui
AU - Wang , Yusheng
AU - Lv , Jian
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 215
EP - 224
PY - 2015
DA - 2015/06
SN - 6
DO - http://doi.org/10.4208/jams.071615.081615a
UR - https://global-sci.org/intro/article_detail/jams/8250.html
KW - Intramolecular hydrogen bonding, ESIPT, Frontier molecular orbitals, Electronic spectra, Potential energy curves.
AB - <p style="text-align: justify;">In the present work, the excited state intramolecular proton transfer (ESIPT)
process between the Enol and Keto forms of the title compound has been investigated
with the time-dependent density functional theory (TDDFT) method. The geometric
structures, frontier molecular orbitals, electrostatic potential (ESP) maps as well as
the absorption and fluorescence spectra of the two forms of the title compound have
been investigated. The calculated absorption spectra of the Keto form are more in
agreement with the experimental results. Moreover, the potential energy curves of the
intramolecular proton transfer (IPT) within the title compound have been scanned in
both ground state $S_0$ and the first excited state $S_1.$ We found that the intramolecular
proton transfer from Enol form to Keto form in excited state is almost barrierless with
an energy barrier 2.1 kJ/mol whereas intramolecular proton transfer between the two
forms of the title compound in ground state is forbidden with energy barrier as high
as 10.5 kJ/mol.</p>