Study of chemical bonding in the interhalogen complexes based on density functional theory; Hyperfine Interactions; Iss. 1

Study of chemical bonding in the interhalogen complexes based on density functional theory; Hyperfine Interactions; Iss. 1

Dades bibliogràfiques
Parent link:Hyperfine Interactions
Iss. 1.— 2016.— [11 p., Article 144]
Autor corporatiu: Национальный исследовательский Томский политехнический университет Юргинский технологический институт (филиал) Кафедра сварочного производства
Altres autors: Poleshchuk O. Kh. Oleg Khemovich, Fateev A. V. Aleksandr Vladimirovich, Yarkova A. G. Anna Gennadjevna, Ermakhanov M. N. Mikhail Nurievich, Saidakhmetov P. A. Pulat Abievich
Sumari:Title screen
The density functional theory analysis was used for a number XYL complexes (XY is a dihalogen molecule and L is a Lewis base), formed between molecules I2, ICl, IBr and pyridine. The calculated geometrical parameters, IR spectra and nuclear quadrupole interaction constants of iodine are consistent with the data of microwave spectroscopy and nuclear quadrupole resonance. The good correlation between the experimental and calculated binding energies of the inner electrons of iodine, chlorine and nitrogen atoms were found with the calculation using both Gaussian and Slater functions. The comparison of experimental and calculated changes in the electron density on the atoms upon complex formation suggested the choice of scheme for calculating the effective charge on the atoms, which allow us to interpret the experimental spectra. It is shown that the use of both calculated schemes allows us to predict the enthalpy of complex formation in close agreement with the experimental values. The energy analysis shows that in the complexes the electrostatic binding energy dominates that of covalent binding.
Режим доступа: по договору с организацией-держателем ресурса
Idioma:anglès
Publicat: 2016
Matèries:
электронный ресурс
труды учёных ТПУ
теория функционала плотности
квадрупольное взаимодействие
константы
фотоэлектронная спектроскопия
эффективные заряды
Accés en línia:http://dx.doi.org/10.1007/s10751-016-1357-7
Format: Electrònic Capítol de llibre
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=651411

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