Comparative analysis of intramolecular parameters of nitrocompounds: crystalline and gas phases

Comparative analysis of intramolecular parameters of nitrocompounds: crystalline and gas phases Научная публикация

Журнал

Journal of Molecular Structure: THEOCHEM
ISSN: 0166-1280 , E-ISSN: 1872-7999

Вых. Данные

Год: 1996, Том: 374, Номер: 1-3, Страницы: 137-145 Страниц : 9 DOI: 10.1016/s0166-1280(96)80069-8

Авторы

Arnautova Elena A. ¹ , Pivina Tatyana S. ¹ , Gladkikh Olga P. ² , Vilkov Lev V. ³

Организации

1	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 117913 Russia
2	Department of Chemistry , University of Canterbury , Christchurch, NEW ZEALAND
3	Department of Chemistry Moscow State University Moscow, 119899, Russia

The results of a study of intramolecular parameters for chemical classes of nitrocompounds in different states of aggregation are collected and analyzed: electron-diffraction experiments and microwave spectroscopy for the gas phase, and X-ray diffraction (from the Cambridge Bank of X-ray and neutron-diffraction data) for molecules in crystals. Systematic analysis of molecular structural parameters for valence bonds and angles of the nitrogroups in these compounds shows these properties to be conserved. This allows us to use the calculated geometrical molecular parameters of nitrocompounds (obtained theoretically by quantum-chemical schemes) when building models of base (rigid) molecules for constructing elementary cells within different structural classes, with the aim of a subsequent computer search for dense packing in the corresponding molecular crystals.

Arnautova E.A. , Pivina T.S. , Gladkikh O.P. , Vilkov L.V.
Comparative analysis of intramolecular parameters of nitrocompounds: crystalline and gas phases
Journal of Molecular Structure: THEOCHEM. 1996. V.374. N1-3. P.137-145. DOI: 10.1016/s0166-1280(96)80069-8 OpenAlex

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