Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-2004

Journal or Book Title

Journal of Physical Chemistry A

Volume

108

Issue

51

First Page

11419

Last Page

11432

DOI

10.1021/jp0406013

Abstract

Both the effective fragment potential method and fully ab initio HF and MP2 methods have been used to study solvation effects on the conformational potential energy surfaces of ACh and ATCh. Comparisons of hydrated geometries and relative energies show that EFP1 can generate results quite close to the much more time-consuming ab initio calculations. Hydrated structures of ACh and ATCh prefer bridged water structures. Very limited effects from the solvation have been observed in ACh and ATCh. In both the gas and aqueous solution, ACh prefers the gauche NCCO arrangement, whereas ATCh favors trans NCCS. Possible interpretations are discussed.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 108 (2004): doi:10.1021/jp0406013. Copyright 2004 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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