GRADIENT LINE REACTION PATHS FOR HINDERED INTERNAL-ROTATION IN H2BNH2AND INVERSION IN PF3

Authors
MINYAEV RM WALES DJ WALSH TR
Citation
Rm. Minyaev et al., GRADIENT LINE REACTION PATHS FOR HINDERED INTERNAL-ROTATION IN H2BNH2AND INVERSION IN PF3, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(7), 1997, pp. 1384-1392
Citations number
76
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
7
Year of publication
1997
Pages
1384 - 1392
Database
ISI
SICI code
1089-5639(1997)101:7<1384:GLRPFH>2.0.ZU;2-R
Abstract
The potential energy surfaces of H2NBH2 and PF3 in the regions of the hindered internal rotation in aminoborane and the inversion in trifluo rophosphine have been studied in terms of the gradient line (steepest- descent) reaction pathways. We find that the gradient line reaction pa th for the aminoborane internal rotation consists of two equivalent pa ths separated in configuration space; the gradient line reaction path for the PF3 inversion consists of three equivalent reaction paths. Hen ce, the aminoborane internal rotation and the AF(3) (A = P, Sf, Sb, As , Bi) inversion are fundamentally multidimensional processes.