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Combined Calculation Method of Weak Exchange Interactions in Biradicals Full article

Journal Russian Chemical Bulletin
ISSN: 1066-5285 , E-ISSN: 1573-9171
Output data Year: 2013, Volume: 62, Number: 7, Pages: 1511-1518 Pages count : 8 DOI: 10.1007/s11172-013-0217-8
Tags Biradicals, Exchange interactions, Quantum chemical calculations
Authors Umanskiy S.Ya. 1 , Golubeva E.N. 2 , Plakhutin B.N. 3
Affiliations
1 N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, 4 ul. Kosygina, 119991 Moscow, Russian Federation
2 Department of Chemistry, M. V. Lomonosov Moscow State University, Building 3, 1 Leninskie Gory, 119991 Moscow, Russian Federation
3 G. K. Boreskov Institute of Catalysis, Siberian Branch of theRussian Academy of Sciences, 5 prosp. Akad. Lavrent´eva, 630090 Novosibirsk, Russian Federation

Funding (2)

1 Russian Foundation for Basic Research 12-03-00018
2 Russian Foundation for Basic Research 12-03-00623

Abstract: A combined calculation method of weak exchange interactions in short biradicals was developed. The combined method includes two stages. The quantum chemical calculations of the high level of the biradical structure and molecular orbitals and binding energies of unpaired electrons are performed at the first stage. Information obtained at the first stage is used further to calculate the exchange interaction between unpaired electrons within the direct exchange model using the asymptotic method. This allows one to estimate the exchange interaction and to determine the dependence of this interaction on the distance between the paramagnetic centers and on their relative orientation. The method developed was used to calculate the exchange interaction in the short nitroxyl biradical containing no conjugate rings between the paramagnetic NO groups. The geometry and electronic structure of the biradical were calculated within the unrestricted DFT method (B3LYP/cc-pvdz) using the ORCA program package.
Cite: Umanskiy S.Y. , Golubeva E.N. , Plakhutin B.N.
Combined Calculation Method of Weak Exchange Interactions in Biradicals
Russian Chemical Bulletin. 2013. V.62. N7. P.1511-1518. DOI: 10.1007/s11172-013-0217-8 WOS Scopus РИНЦ ANCAN OpenAlex
Original: Уманский С.Я. , Голубева Е.Н. , Плахутин Б.Н.
Комбинированный метод расчета слабых обменных взаимодействий в бирадикалах
Известия Академии наук. Серия химическая. 2013. №7. С.1511-1518. РИНЦ
Dates:
Submitted: Jan 23, 2013
Published print: Jul 1, 2013
Published online: Mar 28, 2014
Identifiers:
Web of science: WOS:000333900400004
Scopus: 2-s2.0-84898789131
Elibrary: 21916852
Chemical Abstracts: 2014:516594
Chemical Abstracts (print): 160:530251
OpenAlex: W1994480693
Citing:
DB Citing
Web of science 5
Scopus 6
Elibrary 5
OpenAlex 6
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