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Conformational preferences of XONO2 systems (X = H, F, Cl, CH3) from ab initio techniques

✍ Scribed by Brian J. Smith; Colin J. Marsden

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
944 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

Ab initio SCF and MP2 methods have been used to calculate the geometries and relative energies of both planar and nonplanar rotamers of several nitrates with a DZP basis set. The planar arrangement of atoms is found to be the lower energy configuration in all cases. The interconversion between rotamers is analyzed by partitioning the contributions to the total SCF energy in a variety of ways.

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