Calculation of Phosphororganic Compounds by MINDO/3. 1. Parametrization of the P-C Bond

G. Frenking; H. Goetz; F. Marschner

doi:10.1021/ja00485a009

Calculation of Phosphororganic Compounds by MINDO/3. 1. Parametrization of the P-C Bond

G. Frenking, H. Goetz, F. Marschner

Technical University of Berlin

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

The original parameters αxy and Bxy for the core repulsion and the resonance integrals in mindo/3 were found to be incorrect in case of the P-C bonding. New parameters were determined based on true experimental data.

Original language	English
Pages (from-to)	5295-5296
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	100
Issue number	17
DOIs	https://doi.org/10.1021/ja00485a009
State	Published - 1978
Externally published	Yes

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title = "Calculation of Phosphororganic Compounds by MINDO/3. 1. Parametrization of the P-C Bond",

abstract = "The original parameters αxy and Bxy for the core repulsion and the resonance integrals in mindo/3 were found to be incorrect in case of the P-C bonding. New parameters were determined based on true experimental data.",

author = "G. Frenking and H. Goetz and F. Marschner",

year = "1978",

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AU - Marschner, F.

PY - 1978

Y1 - 1978

N2 - The original parameters αxy and Bxy for the core repulsion and the resonance integrals in mindo/3 were found to be incorrect in case of the P-C bonding. New parameters were determined based on true experimental data.

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M3 - 文章

AN - SCOPUS:0742327220

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JO - Journal of the American Chemical Society

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IS - 17

ER -

Calculation of Phosphororganic Compounds by MINDO/3. 1. Parametrization of the P-C Bond

Abstract

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