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Optimization of the geometry and electronic structure of bridged binuclear aromatic molecules

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Abstract

The geometries of the molecules of (C6H5)2M, where M=NH, PH, O, S, CO, CS, SO, CH=CH, CH=N, N=N, and N=NO, the diphenylamine radical cation, and the diphenylnitrogen and diphenyl nitroxide radicals have been optimized by the CNDO/2, INDO, and MINDO/3 methods, and their electronic structures have been calculated. The data obtained have been interpreted in light of the investigation of the problem of reactivity.

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  1. A. N. Pankratov
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N. G. Chernyshevskii Saratov State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 32, No. 2, pp. 23–29, March–April, 1991.

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Pankratov, A.N. Optimization of the geometry and electronic structure of bridged binuclear aromatic molecules. J Struct Chem 32, 177–182 (1991). https://doi.org/10.1007/BF00777184

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  • DOI: https://doi.org/10.1007/BF00777184

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