1. TDDFT study on intramolecular hydrogen bond of photoexcited methyl salicylate.
- Author
-
Qu P and Tian D
- Subjects
- Electrons, Hydrogen Bonding, Models, Molecular, Photochemical Processes, Quantum Theory, Spectrophotometry, Infrared, Salicylates chemistry
- Abstract
The equilibrium geometries, IR-spectra and transition mechanism of intramolecular hydrogen-bonded methyl salicylate in excited state were studied using DFT and TDDFT with 6-31++G (d, p) basis set. The length of hydrogen bond OH⋯OC is decreased from 1.73 Å in the ground state to 1.41 and 1.69 Å in the excited S1 and S3 states. The increase of bond length for HO and CO group also indicates that in excited state the hydrogen bond OH⋯OC is strengthened. IR spectra show HO and CO stretching bands are strongly redshifted by 1387 and 67 cm(-1) in the excited S1 and S3 states comparing to the ground state. The excitation energy and the absorption spectrum show the S3 state is the main excited state of the low-lying excited states. By analyzing the frontier molecular orbitals, the transition from the ground state to the excited S1 and S3 states was predicted to be the π→π∗ mode., (Copyright © 2013 Elsevier B.V. All rights reserved.)
- Published
- 2014
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