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Trends in Physical Chemistry   Volumes    Volume 6 
Abstract
The structures of CH3NH3+, HCOO, CH3COO, OH and CH3O in aqueous solution
Masao Masamura
Pages: 13 - 29
Number of pages: 17
Trends in Physical Chemistry
Volume 6 

Copyright © 1997 Research Trends. All rights reserved

ABSTRACT
 
The purpose of this review is to predict the structures of CH3NH3+, HCOO, CH3COO, OH and CH3O in aqueous solution based on the structures of clusters in the gas phase by ab initio calculations. These calculations show that (1) the C-N bond length of CH3NH3+ in aqueous solution is shorter than the C-N bond length of CH3NH3+ in the gas phase by 0.04 Ǻ in MINI-1 basis set and 0.06 Ǻ in 4-31G basis set, (2) the C-H bond length of HCOO in aqueous solution is shorter than the C-H bond length of HCOO in gas phase by 0.02 Ǻ, (3) the C-C bond length of CH3COO in aqueous solution is shorter than the C-C bond length of CH3COO in the gas phase by 0.03 Ǻ, (4) the hydration number of OH in the gas phase and in aqueous solution is five, and this hydrated OH is a C5 structure, and (5)  the C-0 bond length of CH3O in aqueous solution is longer than the C-0 bond length of CH3O in gas phase by 0.05 Ǻ.
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