Detailed electronic structure of a high-spin cobalt(II) complex determined from NMR and THz-EPR spectroscopy

被引：31

作者：

Pavlov, Alexander A. ^{[1
,2
]}

Nehrkorn, Joscha ^{[3
,4
,5
]}

Pankratova, Yanina A. ^{[1
,6
]}

Ozerov, Mykhaylo ^{[3
,4
]}

Mikhalyova, Elena A. ^{[7
]}

Polezhaev, Alexander V. ^{[1
,8
]}

Nelyubina, Yulia V. ^{[1
,2
]}

Novikov, Valentin V. ^{[1
,2
]}

机构：

[1] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Vavilova Str 28, Moscow 119991, Russia

[2] Moscow Inst Phys & Technol, Inst Per 9, Dolgoprudnyi 141701, Moscow Region, Russia

[3] Natl High Magnet Field Lab, 1800 E Paul Dirac Dr, Tallahassee, FL 32310 USA

[4] Florida State Univ, 1800 E Paul Dirac Dr, Tallahassee, FL 32310 USA

[5] Max Planck Inst Chem Energy Convers, Stiftstr 34-36, D-45470 Mulheim, Germany

[6] Lomonosov Moscow State Univ, Moscow 119991, Russia

[7] Natl Acad Sci Ukraine, LV Pisarzhevskii Inst Phys Chem, Prospekt Nauki 31, UA-03028 Kiev, Ukraine

[8] Bauman Moscow State Tech Univ, 2 Ya Baumanskaya Ulitsa 5, Moscow 105005, Russia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2019年 / 21卷 / 16期

基金：

美国国家科学基金会; 俄罗斯科学基金会;

关键词：

SINGLE-MOLECULE MAGNETS; PSEUDOCONTACT SHIFTS; ANISOTROPY; CROSSOVER; SPECTRA;

D O I：

10.1039/c9cp01474h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Here we report a combined use of THz-EPR and NMR spectroscopy for obtaining a detailed electronic structure of a long-known high-spin complex, cobalt(ii) bis[tris(pyrazolyl)borate]. The lowest inter-Kramers transition was directly measured by THz-EPR spectroscopy, while the energies of higher Kramers doublets were estimated by a recently proposed NMR-based approach. Together, they produced magnetic parameters for a full model that explicitly includes spin-orbit coupling. This approach is applicable to all transition metal ions for which the spin-orbit coupling cannot be treated perturbatively.

引用

页码：8201 / 8204

页数：4

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