Complex Study of Electronic States and Spectra of 3-Nitroformazans

Complex Study of Electronic States and Spectra of 3-Nitroformazans

Detalles Bibliográficos
Parent link:Russian Physics Journal.— , 1965-
Vol. 59, iss. 2.— 2016.— [P. 197-203]
Corporate Authors: Национальный исследовательский Томский политехнический университет Институт физики высоких технологий Кафедра общей химии и химической технологии, Национальный исследовательский Томский политехнический университет Институт физики высоких технологий Кафедра биотехнологии и органической химии, Национальный исследовательский Томский политехнический университет Институт природных ресурсов Кафедра технологии органических веществ и полимерных материалов
Outros autores: Valiev R. R. Rashid Rinatovich, Drozdova A. K. Anna, Petunin P. V. Pavel Vasilievich, Postnikov P. S. Pavel Sergeevich, Trusova M. E. Marina Evgenievna, Cherepanov V. N. Viktor Nikolaevich
Summary:Title screen
A theoretical and experimental study of electronic states and the absorption spectra of 3-nitroformazan molecules was conducted. The results of the study show that the first electron transition is [sigma]>[pi]-transition, and the second one is [pi]>[pi]-transition. The energies of the transitions calculated using methods RI-CC2 and TDDFT correlate well with the experimental measurements. The dependence of the first electron transition wavenumber on the degree of electron donating and accepting of substitutituents was studied using empirical constants. High correlation between the constants of Hammett, Braun, and wavenumbers (TDDFT) of the first electron transition shows that the description of electronic states of the studied 3-nitroformazans is correct.
Режим доступа: по договору с организацией-держателем ресурса
Idioma:inglés
Publicado: 2016
Subjects:
электронный ресурс
труды учёных ТПУ
электронные состояния
спектры поглощения
Acceso en liña:http://dx.doi.org/10.1007/s11182-016-0759-y
Formato: Electrónico Capítulo de libro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=650228
Descripción
Summary:Title screen
A theoretical and experimental study of electronic states and the absorption spectra of 3-nitroformazan molecules was conducted. The results of the study show that the first electron transition is [sigma]>[pi]-transition, and the second one is [pi]>[pi]-transition. The energies of the transitions calculated using methods RI-CC2 and TDDFT correlate well with the experimental measurements. The dependence of the first electron transition wavenumber on the degree of electron donating and accepting of substitutituents was studied using empirical constants. High correlation between the constants of Hammett, Braun, and wavenumbers (TDDFT) of the first electron transition shows that the description of electronic states of the studied 3-nitroformazans is correct.
Режим доступа: по договору с организацией-держателем ресурса
DOI:10.1007/s11182-016-0759-y

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