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Calculation of densities of organic compounds from contributions of molecular fragments

โœ Scribed by A. A. Kotomin; A. S. Kozlov


Book ID
111461479
Publisher
SP MAIK Nauka/Interperiodica
Year
2006
Tongue
English
Weight
90 KB
Volume
79
Category
Article
ISSN
1070-4272

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A novel approach to fast computation of r-electron charges in non-condensed conjugated systems is described. The conjugated parts of the molecular structure are regarded as formed of simple rings (annulenes) and chains (polyenes) and their molecular orbital (MO) energies and eigenvectors are given w