Supplementary material from "Benzimidazolium quaternary ammonium salts: synthesis, single crystal and Hirshfeld surface exploration supported by theoretical analysis"
Posted on 2024-02-08 - 14:43
Owing to the broad applications of quaternary ammonium salts (QAS), we present the synthesis of benzimidazolium-based analogs with variation in the alkyl and alkoxy group at N-1 and N-3 positions. All the compounds were characterized by spectroscopic techniques and found stable to air and moisture both in the solid and solution state. Moreover, molecular structures were established through single-crystal X-ray diffraction studies. The crystal packing of the compounds was stabilized by numerous intermolecular interactions explored by Hirshfeld surface analysis. The enrichment ratio was calculated for the pairs of chemical species to acquire the highest propensity to form contacts. Void analysis was carried out to check the mechanical response of the compounds. Furthermore, theoretical investigations were also performed to explore the optoelectronic properties of compounds. NPA analysis has been conducted to evaluate the distribution of charges on the synthesized compounds, whereas high band gaps of the synthesized compounds by FMO analysis indicated their stability. NLO analysis revealed that the synthesized QAS demonstrates significantly improved NLO behaviour than the standard Urea.
CITE THIS COLLECTION
3D Printing in Medicine
3D-Printed Materials and Systems
Abhandlungen aus dem Mathematischen Seminar der Universität Hamburg
ABI Technik (German)
Academy of Management Discoveries
Academy of Management Journal
Academy of Management Learning and Education
Academy of Management Perspectives
Academy of Management Proceedings
Academy of Management Review
Jamil, Sajid; Gondal, Humaira Yasmeen; Ali, Akbar; Hussain, Ajaz; Nisar, Muhammad; Akram, Nadia; et al. (2024). Supplementary material from "Benzimidazolium quaternary ammonium salts: synthesis, single crystal and Hirshfeld surface exploration supported by theoretical analysis". The Royal Society. Collection. https://doi.org/10.6084/m9.figshare.c.7065749.v1
Select your citation style and then place your mouse over the citation text to select it.
Read the peer-reviewed publication
Humaira Yasmeen Gondal
Muhammad Nawaz Tahir
Abdul Rauf Raza
Zain M. Cheema
Manal Y. Sameeh