TY - JOUR
T1 - New Insight into the Hydrogen Bond Effects in One of PRODAN Derivatives (1a) on Excited State in Methanol Solvent
AU - Yang Liu, Dan Zhao, Jiawei Gao & Zhen Zhao
JO - Journal of Atomic and Molecular Sciences
VL - 4
SP - 53
EP - 57
PY - 2019
DA - 2019/04
SN - 9
DO - http://doi.org/10.4208/jams.120518.123018a
UR - https://global-sci.org/intro/article_detail/jams/13105.html
KW - Hydrogen bond, TDDFT, Excited state, Infrared spectra.
AB - <p style="text-align: justify;">PRODAN derivatives would be a potential probe molecules. The hydrogen bond effects in PRODAN
derivatives on excited state in methanol solvent have some significance to explain their dynamic experiments.
In this paper, we have presented a theoretical investigation into the influence of hydrogen bonding on the
structural and spectral properties of PRODAN derivative (1a) and methanol complexes using time dependent
density functional theory. The focused work is the structures and vibrational spectra of PRODAN derivative
(1a) hydrogen bonding compounds in methanol solvent. It was observed that the distances of hydrogen
bonding between derivative and methanol molecule in complexes shortened in the $S_1$ state. The results
suggested that the behavior and effect of hydrogen bonds increased in the excited proceed. In addition, the
IR vibrational spectra of PRODAN-1a-MeOH complex occurred shift in the $S_1$ state. As a consequence, the
hydrogen bonding of PRODAN derivative (1a) could play a role in the geometries and electronic spectra in
excited state.</p>