Unusual Inorganic Biradicals: A Theoretical Analysis

被引：66

作者：

Miliordos, Evangelos ^{[1
]}

Ruedenberg, Klaus ^{[2
,3
]}

Xantheas, Sotiris S. ^{[1
]}

机构：

[1] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA

[2] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[3] Iowa State Univ, Ames Lab USDOE, Ames, IA 50011 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2013年 / 52卷 / 22期

关键词：

biradical character; Criegee biradicals; ozone; singlet-triplet splitting; unpaired electrons; POTENTIAL-ENERGY SURFACES; CONFIGURATION-INTERACTION; EXCITED-STATES; BASIS-SETS; TRIMETHYLENEMETHANE; OZONE; ORBITALS; O-3;

D O I：

10.1002/anie.201300654

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The biradical character β (1 for an ideal biradical) is determined from multi-reference configuration interaction (MRCI) wavefunctions. Triatomics in the series FX2+ (X=O, S, Se, Te, Po) exhibit unusually high biradical characters for X=Te, Po (0.76<β<0.92), the largest among the homologous 18 valence electron molecules CX22-, NX2-, X3, and OX2. On the same scale, the biradical character of O3 is just 0.19, whereas that of C(CH2)3 is 0.97. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：5736 / 5739

页数：4

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