Predictions of nitrogen isotropic hyperfine coupling constants in the nitroxide radicals with the aid of DF/HF calculations

被引：13

作者：

Zakrassov, A ^{[1
]}

Kaftory, M ^{[1
]}

机构：

[1] Technion Israel Inst Technol, Lise Meitner Minerva Ctr Computat & Quantum Chem, Dept Chem, IL-32000 Haifa, Israel

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2002年 / 169卷 / 01期

关键词：

nitroxide radicals; DFT calculations; hfcc's; spin densities;

D O I：

10.1016/S0022-4596(02)00022-1

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Nitrogen isotropic hyperfine coupling constants in different nitroxide radicals calculated via ab initio hybrid density functional/ Hartree-Fock methods (UB3LYP and UB1LYP) with 6-31G(d) basis set of Gaussian 98 were found to be in a good agreement with the experimental EPR results. UB3LYP/6-31G(d) and UBLYP/6-31G(d) calculated atomic spin populations and spin density maps in the gas phase correspond to the general features of the experimentally obtained data by polarized neutron diffraction studies in the solid state. The results were analyzed in terms of unpaired electron delocalization and the influence of the surrounding on the radical centers. (C) 2002 Elsevier Science (USA). All rights reserved.

引用

页码：75 / 80

页数：6

共 31 条

[1] CRYSTAL-STRUCTURES AND MAGNETIC-PROPERTIES OF NITRONYL NITROXIDE AND IMINO NITROXIDE RADICALS ATTACHED TO THIENO[3,2-B]-THIOPHENE RINGS AND THIENO[2,3-B]THIOPHENE RINGS [J].