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Computational Study of the Halogen Atom−Benzene Complexes

✍ Scribed by Tsao, Meng-Lin; Hadad, Christopher M.; Platz, Matthew S.


Book ID
127132058
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
208 KB
Volume
125
Category
Article
ISSN
0002-7863

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To investigate sulfur-aromatic interactions, intermolecular interaction energies between dimethyl sulfide and benzene were computed using ab initio molecular orbital calculations. Inclusion of electron correlation at the MP2 level predicted significantly more stable complexes compared to Hartree-Foc