Crystallographic and computational studies of a new organoarsenate compound: O-anisidinium dihydroarsenate

Ali Har Chani; Damian Trzybiński; Sylwia Pawlędzio; Krzysztof Woźniak; Amor Haddad

doi:10.1107/S2053229619000172

Crystallographic and computational studies of a new organoarsenate compound: O-anisidinium dihydroarsenate

Ali Har Chani, Damian Trzybiński, Sylwia Pawlędzio, Krzysztof Woźniak, Amor Haddad

Research output: Contribution to journal › Article › peer-review

Abstract

The crystal structure and the results of theoretical calculations for the new organoarsenate salto-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 groupP, 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 HH 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.

Original language	English
Pages (from-to)	128-134
Number of pages	7
Journal	Acta Crystallographica Section C: Structural Chemistry
Volume	75
DOIs	https://doi.org/10.1107/S2053229619000172
State	Published - Jan 1 2019
Externally published	Yes

Funding

This research was carried out at the Biological and Chemical Research Centre, University of Warsaw, established within the project co-financed by the European Union from the European Regional Development Fund under the Operational Programme Innovative Economy, 2007–2013. The data collection was accomplished at the Core Facility for Crystallographic and Biophysical research to support the development of medicinal products sponsored by the Foundation for Polish Science (FNP). Funding for this research was provided by: Ministry of Higher Education and Scientific Research of Tunisia; Foundation for Polish Science (FNP).

Funders	Funder number
Ministry of Higher Education and Scientific Research
Ministère de l’Enseignement Supérieur et de la Recherche Scientifique
European Commission
Fundacja na rzecz Nauki Polskiej
European Regional Development Fund

Keywords

Crystal structure
DFT calculations
Hirshfeld surface analysis
Organoarsenates
Synthesis

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title = "Crystallographic and computational studies of a new organoarsenate compound: O-anisidinium dihydroarsenate",

abstract = " The crystal structure and the results of theoretical calculations for the new organoarsenate salto-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 groupP, 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 HH 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.",

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doi = "10.1107/S2053229619000172",

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T2 - O-anisidinium dihydroarsenate

AU - Har Chani, Ali

AU - Trzybiński, Damian

AU - Pawlędzio, Sylwia

AU - Woźniak, Krzysztof

AU - Haddad, Amor

PY - 2019/1/1

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AB - The crystal structure and the results of theoretical calculations for the new organoarsenate salto-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 groupP, 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 HH 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.

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KW - DFT calculations

KW - Hirshfeld surface analysis

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KW - Synthesis

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Crystallographic and computational studies of a new organoarsenate compound: O-anisidinium dihydroarsenate

Abstract

Funding

Keywords

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