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Crystallographic and computational studies of a new organoarsenate compound: o ‐anisidinium dihydroarsenate
Author(s) -
Harchani Ali,
Trzybiński Damian,
Pawlędzio Sylwia,
Woźniak Krzysztof,
Haddad Amor
Publication year - 2019
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229619000172
Subject(s) - triclinic crystal system , crystallography , crystal structure , hydrogen bond , intermolecular force , supramolecular chemistry , chemistry , crystal (programming language) , single crystal , molecule , computer science , organic chemistry , programming language
The crystal structure and the results of theoretical calculations for the new organoarsenate salt o ‐anisidinium dihydroarsenate (systematic name: 2‐methoxyanilinium dihydrogen arsenate), C 7 H 10 NO + ·H 2 AsO 4 − , are reported. The salt, crystallizing in the triclinic space group P , was synthesized using a solution method and was characterized by single‐crystal X‐ray diffraction analysis. It possesses a layered supramolecular architecture in the crystal. The intermolecular interactions were studied using Hirshfeld surface analysis which confirmed that hydrogen bonds and H…H contacts play dominant roles in the crystal structure of the investigated system. An analysis of the electronic structure and molecular modelling using charge distribution confirms the good electrophilic reactivity of the title compound.