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Interconversion pathways of the protonated β‐ionone Schiff base: An ab initio molecular dynamics study
Author(s) -
Terstegen Frank,
Carter Emily A.,
Buss Volker
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:3<141::aid-qua4>3.0.co;2-9
Subject(s) - ionone , protonation , ab initio , chemistry , schiff base , computational chemistry , molecular dynamics , siesta (computer program) , ab initio quantum chemistry methods , stereochemistry , molecule , organic chemistry , ion
Ab initio molecular dynamics at the RHF/3‐21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β‐ionone Schiff base. Starting with different stationary points on the Born–Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 141–145, 1999