✦ LIBER ✦

Interconversion pathways of the protonated β-ionone Schiff base: An ab initio molecular dynamics study

✍ Scribed by Frank Terstegen; Emily A. Carter; Volker Buss

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 182 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:3<141::aid-qua4>3.0.co;2-9

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio molecular dynamics at the RHFr3-21G level have been

Ž

. performed to study interconversion pathways bond rotation and ring inversion of the protonated ␤-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.