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THE STRUCTURE OF NITROBENZENE AND THE INTERPRETATION OF THE VIBRATIONAL FREQUENCIES OF THE C-NO2 MOIETY ON THE BASIS OF AB-INITIO CALCULATIONSстатья
Информация о цитировании статьи получена из
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Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: SHLYAPOCHNIKOV VA, KHAIKIN LS, GRIKINA OE, BOCK CW, VILKOV LV
- Журнал: Journal of Molecular Structure
- Том: 326
- Год издания: 1994
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 1
- Последняя страница: 16
- DOI: 10.1016/0022-2860(94)08332-0
- Аннотация: The vibrational spectra of nitrobenzene and its para-d1, d5, O-16O-18, O-18(2) and N-15 isotopic modifications are evaluated using the RHF/6-31G* ab initio harmonic force field. A rigorous interpretation of the experimental C-NO2 moiety bands is carried out. Systematic deficiencies of the SCF method are effectively removed by applying scale factors optimized previously for a number of aliphatic nitro compounds. Fully optimized geometries are also reported for planar and orthogonal nitrobenzene conformations at the RHF and MP2 computational levels using the standard 6-31G* and 6-31G** basis sets. Theoretical geometries and barriers to internal rotation are compared with available experimental data. The calculations suggest that steric factors affect appreciably the structural parameters of the C-NO2 fragment in the equilibrium planar conformation and consequently the potential function for internal rotation in nitrobenzene.
- Добавил в систему: Хайкин Леонид Соломонович