CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND COMPUTATIONAL STUDIES OF TWO BENZO[B][1,4]DIAZEPINE DERIVATIVES

被引：1
|
作者：
Odame, F. [1 ]
Madanhire, T. [2 ]
Hosten, E. C. [2 ]
Lobb, K. [3 ]
机构：
[1] Univ Hlth & Allied Sci, Dept Basic Sci, Ho, Ghana
[2] Nelson Mandela Univ, Dept Chem, Gqeberha, South Africa
[3] Rhodes Univ, Dept Chem, Makhanda, South Africa
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2023年 / 64卷 / 12期
关键词：
benzodiazepine; Hirshfeld surface analysis; monoclinic; Density Functional Theory; ELECTRONIC-STRUCTURE; CHEMICAL-REACTIVITY; DFT;
D O I：
10.1134/S0022476623120041
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have been presented. The compounds crystallized in the monoclinic space group P21/c with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.
引用
收藏
页码：2326 / 2342
页数：17
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