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Density Functional Theory Study on (Cl2GaN3)n(n=1–4) Clusters

Density Functional Theory Study on (Cl2GaN3)n(n=1–4) Clusters The molecular geometries, vibrational properties, and thermodynamic properties of the clusters (Cl2GaN3)n(n=1–4) have been predicted at the B3LYP/6‐311+G* level. The optimized clusters (Cl2GaN3)n (n=2–4) all possess cyclic structures containing GaNαGa linkages. The relationships between geometrical parameters and oligomerization degree n are discussed. The gas‐phase structures of the trimers prefer to exist in boat‐twisting conformation. As for the tetramer, the S4 symmetry structure is the most stable. The infrared spectra are obtained and assigned by vibrational analysis. Thermodynamic properties derived from the infrared spectra on the basis of statistical thermodynamic principles are linearly correlated with the oligomerization degree n as well as the temperature. Meanwhile, thermodynamic analysis of the gas‐phase reaction suggests that the oligomerization is exothermic and favorable under high temperature. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chinese Journal of Chemistry Wiley

Density Functional Theory Study on (Cl2GaN3)n(n=1–4) Clusters

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References (25)

Publisher
Wiley
Copyright
Copyright © 2011 Wiley Subscription Services, Inc., A Wiley Company
ISSN
1001-604X
eISSN
1614-7065
DOI
10.1002/cjoc.201180319
Publisher site
See Article on Publisher Site

Abstract

The molecular geometries, vibrational properties, and thermodynamic properties of the clusters (Cl2GaN3)n(n=1–4) have been predicted at the B3LYP/6‐311+G* level. The optimized clusters (Cl2GaN3)n (n=2–4) all possess cyclic structures containing GaNαGa linkages. The relationships between geometrical parameters and oligomerization degree n are discussed. The gas‐phase structures of the trimers prefer to exist in boat‐twisting conformation. As for the tetramer, the S4 symmetry structure is the most stable. The infrared spectra are obtained and assigned by vibrational analysis. Thermodynamic properties derived from the infrared spectra on the basis of statistical thermodynamic principles are linearly correlated with the oligomerization degree n as well as the temperature. Meanwhile, thermodynamic analysis of the gas‐phase reaction suggests that the oligomerization is exothermic and favorable under high temperature.

Journal

Chinese Journal of ChemistryWiley

Published: Sep 1, 2011

Keywords: ; ; ; ; ;

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