IR spectra of nitrobenzene and nitrobenzene-15 N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation

Khaikin, L.S.; Kochikov, I.V.; Grikina, O.E.; Tikhonov, D.S.; Baskir, E.G.

Авторы: Khaikin Leonid S., Kochikov Igor V., Grikina Olga E., Tikhonov Denis S., Baskir Esfir G.
Журнал: Structural Chemistry
Том: 26
Год издания: 2015
Издательство: Springer-Verlag
Местоположение издательства: Heidelberg, Germany
Первая страница: 1651
Последняя страница: 1687
DOI: 10.1007/s11224-015-0613-9
Аннотация: Abstract The IR spectra of gaseous nitrobenzene (NB) and its 15N isotopomer have been obtained in the frequency range of 3500–250 cm-1, and the far-IR spectra of their solutions and the NB neat liquid sample have been recorded in the range of 600–30 cm-1. A detailed description of the spectra of NB and 1,3,5-trinitrobenzene (sym-TNB) and their isotopomers has been accomplished using the force fields calculated at the MP2(full)/aug-cc-pVTZ and MP2(full)/cc-pVTZ levels. Transferability of the refined scale factors for the calculated force constants obtained by the Pulay technique has been used to provide evidence for validity of both interpreting the NB and sym-TNB spectra and refining the calculated force fields. The direct and inverse spectral problems have been solved by variational technique to determine torsional energy levels and refine the potential function by optimizing the Vk coefficients in its Fourier series expansion. The height of the MP2(full) barrier to internal rotation has been reduced from 5.5 to 4.5 kcal/mol due to extension of the used basis set from 6-31(d,p) to aug-cc-pVTZ. The method of joint dynamic structural analysis of the GED, MW, and vibrational spectroscopy, and ab initio data in terms of the PES parameters have been applied to investigation of equilibrium geometry and internal rotation in the nonrigid NB and sym-TNB molecules having one and three coupled internal rotors, respectively. The experimental re-parameter values of both molecules (C2v and D3h point group symmetries) are in agreement with those obtained by ab initio calculations.
Добавил в систему: Хайкин Леонид Соломонович

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IR spectra of nitrobenzene and nitrobenzene-15 N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotationстатья

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