A simple alternative to the pseudo- method

被引：3
|
作者：
Szczepanik, Dariusz W. [1 ]
机构：
[1] Jagiellonian Univ, K Guminski Dept Theoret Chem, Gronostajona 2, PL-30387 Krakow, Poland
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2018年 / 118卷 / 19期
基金：
欧盟地平线“2020”;
关键词：
aromaticity; electron delocalization; Huckel method; multicenter index; pseudo-; method; INDEPENDENT CHEMICAL-SHIFTS; MULTICENTER BOND INDEXES; ELECTRON DELOCALIZATION; AROMATICITY INDEXES; PERFORMANCE; MULTIDIMENSIONALITY; CURRENTS; DENSITY;
D O I：
10.1002/qua.25696
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：
In this work, we introduce an approximate method for the multicenter index calculation that is very simple in implementation and has the same computational cost as the pseudo- approach. In contrast to the latter, however, the newly proposed method does not require additional single-point calculations and is capable of quantifying multicenter electron sharing in aromatic rings containing heteroatoms and transition metals.
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页数：5
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