Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of two new organic salts of 2-chlorobenzylamine, (ClC7H6NH3)center dot NO3 and (ClC7H6NH3)center dot ClO4

Bayar Imen; Khedhiri Lamia; Lefebvre Frederic; Ferretti Valeria; Ben Nasr Cherif

首页> 外文期刊>Journal of Molecular Structure >Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of two new organic salts of 2-chlorobenzylamine, (ClC7H6NH3)center dot NO3 and (ClC7H6NH3)center dot ClO4

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Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of two new organic salts of 2-chlorobenzylamine, (ClC7H6NH3)center dot NO3 and (ClC7H6NH3)center dot ClO4

机译：晶体结构，Hirshfeld表面的计算研究和物理化学表征2-氯苄胺的两种新有机盐，（CLC7H6NH3）中心点NO3和（CLC7H6NH3）中心点CLO4

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Chemical preparation, crystal structure, Hirshfeld surface analysis, IR absorption, NMR studies and DFT calculations are given for two new organic salts (ClC7H6NH3)center dot NO3 (I) and (ClC7H6NH3)center dot ClO4 (II). X-ray single crystal structural analysis shows that compound (I) crystallizes in a centrosymmetric orthorhombic system, space group Pnma. Compound (II) crystallizes in the monoclinic system, space group P2(1)/a. The crystal structure of both salts can be described as a three-dimensional network where the nitrate anions (NO3-)/perchlorate anions (ClO4-) are connected to ammonium groups through H-bonds to form layers between which the organic cations are located. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. Electronic properties such as HOMO and LUMO energies were determined. The luminescent properties of these materials were described at room temperature based on the UV absorption spectroscopy spectrum. (C) 2018 Elsevier B.V. All rights reserved.

机译：给出了两种新的有机盐（CLC7H6NH3）中心点No3（I）和（CLC7H6N3）中心点CLO4（II）给出了化学制剂，晶体结构，HIRSHFELD表面分析，IR吸收，NMR研究和DFT计算。 X射线单晶结构分析表明，化合物（I）在邻逆邻晶体系统中结晶，空间组PNMA。化合物（II）在单斜晶体系中结晶，空间组P2（1）/ a。两种盐的晶体结构可以描述为三维网络，其中硝酸根阴离子（NO 3 - ）/高氯酸根阴离子（CLO4-）通过H键连接到铵基中，以形成有机阳离子之间的层。针对分子间相互作用研究了3D HIRSHFELD表面和相关的2D指纹图。确定了诸如同性恋和Lumo Energies的电子性质。基于UV吸收光谱光谱，在室温下描述了这些材料的发光性能。（c）2018年elestvier b.v.保留所有权利。

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《Journal of Molecular Structure》 |2019年第2019期|共10页
作者
Bayar Imen; Khedhiri Lamia; Lefebvre Frederic; Ferretti Valeria; Ben Nasr Cherif;
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作者单位

Univ Carthage Fac Sci Bizerte Lab Chim Mat Zarzouna 7021 Tunisia;

Univ Carthage Fac Sci Bizerte Lab Chim Mat Zarzouna 7021 Tunisia;

Ecole Super Chim Phys &

Elect LCOMS F-69626 Villeurbanne France;

Dept Chem &

Pharmaceut Sci Via Fossato di Mortara 17 I-44121 Ferrara Italy;

Univ Carthage Fac Sci Bizerte Lab Chim Mat Zarzouna 7021 Tunisia;

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正文语种 eng
中图分类分子结构;
关键词
Crystal structure; Hirshfeld surface; C-13; N-15 CP-MAS NMR; DFT calculations; UV absorption spectroscopy; Luminescent properties;

机译：晶体结构;HIRSHFELD表面;C-13;N-15 CP-MAS NMR;DFT计算;UV吸收光谱;发光特性;

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1. Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of two new organic salts of 2-chlorobenzylamine, (ClC7H6NH3)center dot NO3 and (ClC7H6NH3)center dot ClO4 [J] . Bayar Imen, Khedhiri Lamia, Lefebvre Frederic, Journal of Molecular Structure . 2019,第期

机译：晶体结构，Hirshfeld表面的计算研究和物理化学表征2-氯苄胺的两种新有机盐，（CLC7H6NH3）中心点NO3和（CLC7H6NH3）中心点CLO4
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Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of two new organic salts of 2-chlorobenzylamine, (ClC7H6NH3)center dot NO3 and (ClC7H6NH3)center dot ClO4

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