Jain Shailja, Danovich David, Radenković Slavko, Shaik Sason
University of Stuttgart, Institute for Theoretical Chemistry, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Institute of Chemistry, The Hebrew University of Jerusalem, Edmond J. Safra Campus, Givat Ram, Jerusalem 9190401, Israel.
J Am Chem Soc. 2025 Jan 8;147(1):1092-1100. doi: 10.1021/jacs.4c14515. Epub 2024 Dec 19.
This study investigates π-delocalization, π-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N], ()), which was detected by Christe in 2002. To gain a broader perspective, we investigated the iso-π-electronic species [cyclo-P] () and [cyclo-(CH)] (). 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 π-aromaticity and relatively weak σ-aromaticity.
本研究调查了2002年由克里斯蒂检测到的五唑酸根阴离子（[环 - N]，()）的π离域、π键情况及芳香性。为了获得更广泛的视角，我们研究了等π电子物种[环 - P] ()和[环 - (CH)] ()。价键分析表明，所研究的这三个分子表现出显著的共振稳定性，这由它们较高的共振能值所表明。使用电子和磁芳香性指数对芳香性进行了全面分析，结果显示所有这三种阴离子都表现出较强的π芳香性和相对较弱的σ芳香性。
