Citation
M. Ho et al., Shannon entropy of chemical changes: S(N)2 displacement reactions, INT J QUANT, 77(1), 2000, pp. 376-382
Citations number
30
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608
→ ACNP
Volume
77
Issue
1
Year of publication
2000
Pages
376 - 382
Database
ISI
SICI code
0020-7608(20000305)77:1<376:SEOCCS>2.0.ZU;2-D
Abstract
The Shannon entropies along the intrinsic reaction coordinates (IRC) of two
S(N)2 reactions were calculated at the RHF/6-31++G** level. The resulting
entropic profiles were compared with the corresponding energy profiles. The
Shannon entropy profiles in position and momentum space, as well as their
sum, show interesting features about the bond forming and breaking process
that are not apparent from the conventional reaction energy profile. (C) 20
00 John Wiley & Sons, inc.