Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study

被引：0
|
作者：
Jain, Shailja [1 ]
Danovich, David [2 ]
Radenkovic, Slavko [3 ]
Shaik, Sason [2 ]
机构：
[1] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
[2] Hebrew Univ Jerusalem, Inst Chem, IL-9190401 Jerusalem, Israel
[3] Univ Kragujevac, Fac Sci, Kragujevac 34000, Serbia
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2024年 / 147卷 / 01期
关键词：
INDEPENDENT CHEMICAL-SHIFTS; ELECTRON LOCALIZATION; CONTINUOUS TRANSFORMATION; TOPOLOGICAL ANALYSIS; MAGNETIC-PROPERTIES; QUANTUM-THEORY; RING CURRENTS; VB-SCF; VALENCE; ORBITALS;
D O I：
10.1021/jacs.4c14515
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This study investigates pi-delocalization, pi-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N5 -], (a)), which was detected by Christe et al. in 2002. To gain a broader perspective, we investigated the iso-pi-electronic species [cyclo-P5 -] (b) and [cyclo-(CH)5 -] (c). VB analyses reveal that the three studied molecules display significant resonance stabilization, as indicated by their high resonance energy values. A comprehensive analysis of aromaticity was conducted using electronic and magnetic aromaticity indices, revealing that all three anions exhibit strong pi-aromaticity and relatively weak sigma-aromaticity.
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页码：1092 / 1100
页数：9
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