Time-dependent density functional theory study on the excited-state intramolecular proton transfer in salicylaldehyde.

Authors :: Yin, Hang
Shi, Ying
Wang, Ye
Source :: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Aug2014, Vol. 129, p280-284. 5p.
Publication Year :: 2014
Abstract: Highlights: [•] DFT/TDDFT method has been performed to study the ground and excited states. [•] ESIPT was investigated by the characteristic peaks of IR spectra. [•] Hydrogen bonded quasi-aromatic chelating ring becoming smaller facilitates ESIPT. [•] ESIPT of the SA can be attributed to the electronegativity change of O1. [Copyright &y& Elsevier]

Subjects :: *DENSITY functional theory
*INTRAMOLECULAR charge transfer
*ALDEHYDES
*SALICYLIC acid
*CHELATING agents
*INFRARED radiation

Language :: English
ISSN :: 13861425
Volume :: 129
Database :: Academic Search Index
Journal :: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
Publication Type :: Academic Journal
Accession number :: 96247227
Full Text :: https://doi.org/10.1016/j.saa.2014.03.078

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