Theoretical investigation on the 2e/12c bond and second hyperpolarizability of azaphenalenyl radical dimers: Strength and effect of dimerization

• Published in: The Journal of chemical physics Vol. 139; no. 12; p. 124314
• Main Authors: Zhong, Rong-Lin, Xu, Hong-Liang, Sun, Shi-Ling, Qiu, Yong-Qing, Zhao, Liang, Su, Zhong-Min
• Format: Journal Article
• Language: English
• Published: United States 28.09.2013

An increasing number of chemists have focused on the investigations of two-electron/multicenter bond (2e/mc) that was first introduced to describe the structure of radical dimers. In this work, the dimerization of two isoelectronic radicals, triazaphenalenyl (TAP) and hexaazaphenalenyl (HAP) has bee...