A TD-DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening

Abstract

Time-dependent density functional theory (TD-DFT) method was used to study the excited-state hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doubly hydrogen-bonded complexes formed by esculetin and aprotic solvents… (More)
DOI: 10.1002/jcc.21932

Topics

10 Figures and Tables

Cite this paper

@article{Liu2011ATS, title={A TD-DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening}, author={Yu-Fang Liu and Da-Peng Yang and De-Heng Shi and Jin-Feng Sun}, journal={Journal of computational chemistry}, year={2011}, volume={32 16}, pages={3475-84} }