XPS and quantum chemical investigation of electronic structure of Co complexes with calix[4]arenes modified by R2PO groups in upper or lower rim

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: 1873-2526 , E-ISSN: 0368-2048

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 N.A. ¹ , Коstin G.A. ¹ , Korotaev E.V. ¹ , Kalinkin A.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

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.A. , 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 OpenAlex

Web of science:	WOS:000452817300018
Scopus:	2-s2.0-85056152487
OpenAlex:	W2898192302

БД	Цитирований
OpenAlex	6
Scopus	5
Web of science	5