Synthesis, structural studies and Hirshfeld surface analysis of 2-[(4-phenyl-1 H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexa-kis-(nitrato-κ2 O, O')thorate(IV)

Shalini Rangarajan; Sonu Sheokand; Victoria L Blair; Glen B Deacon; Maravanji S Balakrishna

doi:10.1107/S2056989024006352

Synthesis, structural studies and Hirshfeld surface analysis of 2-[(4-phenyl-1 H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexa-kis-(nitrato-κ² O, O')thorate(IV)

Acta Crystallogr E Crystallogr Commun. 2024 Jul 5;80(Pt 8):820-825. doi: 10.1107/S2056989024006352. eCollection 2024 Aug 1.

Authors

Shalini Rangarajan^{1

2}, Sonu Sheokand², Victoria L Blair³, Glen B Deacon³, Maravanji S Balakrishna²

Affiliations

¹ IITB-Monash Research Academy Indian Institute of Technology Bombay,Mumbai 400076 India.
² Phosphorus Laboratory Department of Chemistry Indian Institute of Technology, Bombay,Mumbai 400076 India.
³ School of Chemistry, Monash University, Melbourne Clayton, Victoria 3800, Australia.

Abstract

Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)meth-yl]pyridine (L) yielded (LH)₂[Th(NO₃)₆] or (C₁₄H₁₃N₄)₂[Th(NO₃)₆] (1), instead of the expected mixed-ligand complex [Th(NO₃)₄ L ₂], which was detected in the mass spectrum of 1. In the structure, the [Th(NO₃)₆]^2- anions display an icosa-hedral coordination geometry and are connected by LH⁺ cations through C-H⋯O hydrogen bonds. The LH⁺ cations inter-act via N-H⋯N hydrogen bonds. Hirshfeld surface analysis indicates that the most important inter-actions are O⋯H/H⋯O hydrogen-bonding inter-actions, which represent a 55.2% contribution.

Keywords: Hirshfeld surface analysis; crystal structure; thorium complex; triazole framework.