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The structure of carbon trioxide

โœ Scribed by John A. Pople; Ute Seeger; Rolf Seeger; Paul V. R. Schleyer

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
371 KB
Volume
1
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Abstract

Open (1) and cyclic (2) singlet forms of CO~3~ were investigated by means of ab initio calculations. At the highest level of theory employed, MP2/6โ€31G* (which includes the effects of electron correlation), 2 was indicated to be much more stable than 1 and thermodynamically stable toward dissociation into CO~2~ and O(^3^P). The open form 1 has a long O๏ฃฟO bond and can be regarded as a weak dative complex between CO~2~ and a singlet oxygen atom.

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