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Theoretical molecular structures for trifluoromethyl hypohalites, CF3OX (X=F, Cl, Br): ab initio and DFT calculations

โœ Scribed by O. Kwon; Y. Kwon


Book ID
114143608
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
102 KB
Volume
489
Category
Article
ISSN
0166-1280

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## Abstract HF, MP2, and B3LYP calculations with different basis sets have been used in the computation of the stabilization energies of C~3~H~7~X isomers, where X is F, Cl, and Br. The experimental stabilization energies of the structural isomers of C~3~H~7~Cl and C~3~H~7~Br have been reproduced v