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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 5, Number 2
BKCSDE 5(2)
February 20, 1984 

 
Title
MO Theoretical Studies on the Effect of Bond Angle Distortion in Pyrazine
Author
Ikchoon Lee, Ho Soon Kim
Keywords
Abstract
An enhancement of through-bond interaction by bond angle distortion in pyrazine was examined using various MO methods. Results of MINDO/3 geometry optimization with an angle (α) at C2 atom fixed to 120∼90°lead to distorted structures in which the distorted bond is brought closer toward lone pair orbital n of N atom. It was also found that the bond angle distortion increased the P character at the atom C2, resulting in an increased vicinal overlap between n and the C2-C3 bond. The FMO patterns of σ framework showed three-fold degeneracy, one of which was of different symmetry which mixes in the symmetry adapted pair, n+ and n-; both n+ and n- orbitals thus can interact with both FMOs of the σ framework. The LCBO-MO analysis with partial elimination of bonds, antibonds or both, however, revealed that the main interaction of n+ was with the HO-σ and that of n- was with the LU-σ* orbital of the σ framework.
Page
68 - 73
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