XPS and Quantum Chemical Investigation of Electronic Structure of Co Complexes with Calix[4]arenes Modified by R2PO Groups in Upper or Lower Rim | Sciact - CRIS-система Института катализа

XPS and Quantum Chemical Investigation of Electronic Structure of Co Complexes with Calix[4]arenes Modified by R2PO Groups in Upper or Lower Rim Научная публикация

Журнал

Journal of Electron Spectroscopy and Related Phenomena
ISSN: 0368-2048 , E-ISSN: 1873-2526

Вых. Данные

Год: 2018, Том: 229, Страницы: 114-123 Страниц : 10 DOI: 10.1016/j.elspec.2018.10.004

Ключевые слова

Calixarenes; Cobalt; Ruthenium; Complexes; X-ray photoelectron spectroscopy; Magnetochemical measurements; Quantum chemical calculations; DFT method; QTAIM method

Авторы

Kryuchkova Natalya A. ¹ , Коstin Gennadiy А. ¹ , Korotaev Evgeniy V. ¹ , Kalinkin Alexander V. ²

Организации

1	Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Lavrentyev Av., 3, RU-630090 Novosibirsk, Russian Federation
2	Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Lavrentyev Av., 5, RU-630090, Novosibirsk, Russian Federation

Информация о финансировании (1)

Министерство образования и науки Российской Федерации

Interatomic interactions and charge state of atoms in calix[4]arenes functionalized by phosphoryl groups in the upper (L1) and lower (L2) rims, in complexes [Co2(NO3)4*L1], [Co2(NO3)4*L2] and in heterometallic complex [RuNO(NO2)4OH(H2O)Co*L2] have been studied with the methods of quantum chemistry, X-ray photoelectron spectroscopy and static magnetochemistry. According to the experimental and calculated data, the Co atoms are in the oxidation state 2+ for all compounds. The energies and shapes of the Ru(3p3/2)-lines indicate formal oxidation states of Ru(II). Magnetic properties of investigated compounds are characterized by ferromagnetic interaction of high spin Co(II) atoms. Coordination of the Co(NO3)2 fragments by the P = O-groups in the complexes leads to decreasing in the electron density on O and P atoms comparatively to L1 and L2.

Kryuchkova N.A. , Коstin G.А. , Korotaev E.V. , Kalinkin A.V.
XPS and Quantum Chemical Investigation of Electronic Structure of Co Complexes with Calix[4]arenes Modified by R2PO Groups in Upper or Lower Rim
Journal of Electron Spectroscopy and Related Phenomena. 2018. V.229. P.114-123. DOI: 10.1016/j.elspec.2018.10.004 WOS Scopus РИНЦ CAPlus OpenAlex

Поступила в редакцию:	14 мая 2018 г.
Принята к публикации:	16 окт. 2018 г.
Опубликована online:	28 окт. 2018 г.
Опубликована в печати:	1 дек. 2018 г.

Web of science:	WOS:000452817300018
Scopus:	2-s2.0-85056152487
РИНЦ:	38619648
Chemical Abstracts:	2018:2143606
OpenAlex:	W2898192302

БД	Цитирований
Scopus	5
Web of science	5
РИНЦ	5
OpenAlex	6