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.

引用

页码：1092 / 1100

页数：9

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