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Synthesis of Organic Chloride Nitrate (C 6 H 8 N) 2 ClNO 3 , Molecular Structure, and Impact of Anion Disorder on Theoretical Studies
Author(s) -
Harchani Ali,
Kaminsky Werner,
Haddad Amor
Publication year - 2019
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201900178
Subject(s) - chemistry , crystal structure , aniline , protonation , crystallography , hydrogen bond , chloride , reactivity (psychology) , aqueous solution , x ray crystallography , ion , inorganic chemistry , molecule , diffraction , organic chemistry , medicine , alternative medicine , pathology , physics , optics
A new organic chloride nitrate compound, (C 6 H 8 N) 2 ClNO 3 ( 1 ) was obtained from reacting Bi(NO 3 ) 3 · 2H 2 O with aniline and HCl. Crystals of X‐ray diffraction quality were grown from aqueous solution. The molecular structure [space group P 1 ; unit cell constants: a = 8.4176(14) Å, b = 9.6482(18) Å, c = 10.0363(16) Å, α = 62.993(7)°, β = 86.798(7)°, γ = 72.999(8)°], derived by single‐crystal X‐ray diffraction, comprises of two aniline protonated cations, one chlorine anion, and one disordered nitrate anion. The study of intermolecular interactions using Hirshfeld Surface analysis confirmed that the hydrogen bonds: Cl ··· H, O ··· H/O ··· H, O ··· O and H ··· H contacts play dominant role in the formation of the crystal structure. The analysis of electronic structure and the molecular modelling of four different disorder configurations classify this compound as semiconductors and confirms its good nucleophilic reactivity.