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Shannon entropy of chemical changes: SN2 displacement reactions

✍ Scribed by Minhhuy Hô; Hartmut L. Schmider; Donald F. Weaver; Vedene H. Smith Jr.; Robin P. Sagar; Rodolfo O. Esquivel

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
391 KB
Volume
77
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

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