Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

被引:98
作者
Corminboeuf, C
Heine, T
Weber, J
机构
[1] Univ Geneva, Dept Chem Phys, CH-1211 Geneva 4, Switzerland
[2] Tech Univ Dresden, Inst Phys Chem, D-01062 Dresden, Germany
关键词
D O I
10.1039/b209674a
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
Several methods to address aromaticity in terms of nucleus-independent chemical shifts (NICS) are compared. These include NICS at the ring centre NICS(0), NICS 1 Angstrom above the ring plane NICS(1), aromatic ring current shielding ( ARCS), and dissected NICS, i.e. NICS calculated from selected pi orbitals NICSpi, again in the ring plane and 1 Angstrom above. The methods are tested on the basis of density-functional theory (DFT) and the individual gauge for local orbitals (IGLO) technique. Applications include simple organic rings (C4H4, C4H42+, C6H6, C5H5-, C7H7+) and transition metal carbonyl complexed molecules Fe(CO)(3)C4H4 and Cr(CO)(3)C6H6.
引用
收藏
页码:246 / 251
页数:6
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