Role of the σ Core in the Description of the Properties of the Ground State of the Molecules of Naphthalene and Its Fluoro Derivatives Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1978, Volume: 19, Number: 1, Pages: 15-22 Pages count : 8 DOI: 10.1007/BF00745336 | ||||||
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Abstract:
Calculations have been carried out for naphthalene and a number of its fluoro derivatives with allowance for all the valence electrons By the CNDO/2 and CNDO/S methods. The values obtained for the charges and ionization potentials have been compared with the results of calculations by the Pariser--Parr--Pople method and with experimental data. It has been shown that in order to predict the change in the ionization potentials of naphthalene when the hydrogen atoms are replaced by fluorine atoms it is necessary to take account of the ~ core. The CNDO/S method correctly
reproduces the change in the first ionization potential in a number of fluoro derivatives of naphthalene, whereas the CNDO/2 method is not suitable for this purpose.
Cite:
Shhegoleva L.N.
, Zakharov I.I.
, Kruglyak Y.A.
Role of the σ Core in the Description of the Properties of the Ground State of the Molecules of Naphthalene and Its Fluoro Derivatives
Journal of Structural Chemistry. 1978. V.19. N1. P.15-22. DOI: 10.1007/BF00745336 WOS Scopus РИНЦ
Role of the σ Core in the Description of the Properties of the Ground State of the Molecules of Naphthalene and Its Fluoro Derivatives
Journal of Structural Chemistry. 1978. V.19. N1. P.15-22. DOI: 10.1007/BF00745336 WOS Scopus РИНЦ
Original:
Щеголева Л.Н.
, Захаров И.И.
, Кругляк Ю.А.
Роль σ-остова в описании основного состояния молекул нафталина и его фторзамещенных
Журнал структурной химии. 1978. Т.19. №1. С.20-27. РИНЦ
Роль σ-остова в описании основного состояния молекул нафталина и его фторзамещенных
Журнал структурной химии. 1978. Т.19. №1. С.20-27. РИНЦ
Dates:
Submitted: | Jan 7, 1977 |
Published print: | Jan 1, 1978 |
Identifiers:
Web of science | WOS:A1978FV32300004 |
Scopus | 2-s2.0-34250284859 |
Elibrary | 30656888 |
OpenAlex | W2057100025 |
Citing:
DB | Citing |
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Elibrary | 2 |