The curious case of S4N4 − A reinvestigation
Al-Yassiri MA, Puchta R (2024)
Publication Type: Journal article
Publication year: 2024
Journal
Book Volume: 1240
Article Number: 114828
DOI: 10.1016/j.comptc.2024.114828
Abstract
This work employs quantum chemical methods to explore electronic properties and bonding of the S4N4 molecule. We utilized calculations of multidimensional off-nucleus magnetic shielding, anisotropy of the induced current density (ACID), natural bond orbitals (NBOs), and atoms in molecules (AIM). The unique S4N4 system comprises bent bonding, absence of N[sbnd]N, weakness in the centers of S[sbnd]S bonds, and polar S[sbnd]N bonds. Our findings uncover coexisting of both electron localization and delocalization in S4N4. The magnetic analysis discloses curved connections between the nitrogen atoms and the S[sbnd]S bonds, drawing possible electron delocalization pathways as two pyramid-like regions of magnetic activity. Our magnetic calculations were performed at DFT/GIAO-B3LYP using Jorge-TZP-DKH and 6-311++G(2d,2p) basis sets. No remarkable qualitative differences were noticed between the obtained magnetic features from these two basis sets. Capturing the magnetic details associated with structural features shows superiority of ZZ component of the magnetic shielding tensor (σzz(r)) over the isotropic magnetic shielding (σiso(r)).
Authors with CRIS profile
Involved external institutions
How to cite
APA:
Al-Yassiri, M.A., & Puchta, R. (2024). The curious case of S4N4 − A reinvestigation. Computational and Theoretical Chemistry, 1240. https://doi.org/10.1016/j.comptc.2024.114828
MLA:
Al-Yassiri, Muntadar A.H., and Ralph Puchta. "The curious case of S4N4 − A reinvestigation." Computational and Theoretical Chemistry 1240 (2024).
BibTeX: Download
Iraq (IQ)