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Electronic structures of the π‐π type charge‐transfer complexes of pyridine with boron trihalides
Author(s) -
JiMinJ. M. Yan Yan,
JianGuo J. G. Zhao Zhao
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560270411
Subject(s) - boron , chemistry , acceptor , pyridine , crystallography , halogen , charge (physics) , computational chemistry , physics , condensed matter physics , medicinal chemistry , quantum mechanics , organic chemistry , alkyl
Abstract The electronic structures of the π‐π type complexes of pyridine with boron trihalides have been studied by means of IEHMO calculation. The results indicate that B X 3 ( X = F, Cl, Br, I) tends to react with C 5 H 5 N in a planar configurations against the plane of C 5 H 5 N. The most stable configurations of complexes are at 60° of orientation angle φ for X = Cl, Br, I, but at 0° for X = F. A linear relationship between In E b , the logarithm of rotation potential barriers, and the radii of halogen atoms r 0 has been observed, and has been deduced from Morse potential function. In the complex, the donating properties of B X 3 have an increase from X = F to I, and BF 3 functions as an acceptor, but the others as donors. It has been shown that every energy level of the complex is corresponding to that of the donor or the acceptor, which we have discussed by the perturbation theory. The bonds between D and A appear essentially as π‐π type but not pure.