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Time‐dependent Density Functional Theory Study on the Hydrogen‐bonded Dimers Formed by Gauche‐1PA and Trans‐1PA
Author(s) -
Song Peng,
Zhu YongHua,
Li YongQing,
Ding Yong,
Ma FengCai
Publication year - 2012
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201100205
Subject(s) - chemistry , dimer , excited state , hydrogen bond , intermolecular force , crystallography , moiety , monomer , density functional theory , acceptor , hydrogen , stereochemistry , molecule , computational chemistry , atomic physics , organic chemistry , physics , condensed matter physics , polymer
Three hydrogen bonding complexes of the gauche‐1PA dimer (GG), trans‐1PA dimer (TT) and mixed dimer (GT) have been calculated for the geometry conformations and excited‐state energies. The electron distribution at the site of C‐O of H‐donor moiety in HOMO transfers to the direction of O‐H of H‐acceptor moiety in LUMO. The hydrogen bond between two 1PAs is the bridge of the intermolecular charge transfer. By the Zhao and Han's excited‐state hydrogen bonding dynamics rule, the first excited‐state hydrogen bonding change has been discussed without optimizing the excited‐state geometry conformations. According to the distinct difference between GT and GG (TT), we concluded that two gauche‐1PA monomers of one dimer are transformed at the same time to two trans‐1PA monomers.