Synthesis, structure and peculiarity of conformational behavior of 1,5-diazabicyclo[3.1.0]hexanes

被引：5

作者：

Kuznetsov, V. V. ^{[1
]}

Khakimov, D. V. ^{[1
]}

Dmitrenok, A. S. ^{[1
]}

Goloveshkin, A. S. ^{[2
]}

机构：

[1] Russian Acad Sci, ND Zelinsky Inst Organ Chem, 47 Leninsky Prosp, Moscow 119991, Russia

[2] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, 28 Vavilova Str, Moscow 119991, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1269卷

关键词：

1,5-diazabicyclo[3.1.0] hexanes; X-ray structures; Conformation; Nitrogen inversion; Crystal structure prediction; DFT; NBO analysis; PHASE ELECTRON-DIFFRACTION; MOLECULAR-STRUCTURE; 1,3-DIPOLAR CYCLOADDITION; ASYMMETRIC NITROGEN; CARBOXYLIC-ACIDS; RING EXPANSION; DIAZIRIDINES; 1,2-DIALKYLDIAZIRIDINES; TRANSFORMATION; PREDICTION;

D O I：

10.1016/j.molstruc.2022.133856

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

For the first time, a number of new 3,3-dimethyl-1,5-diazabicyclo[3.1.0]hexanes has been obtained and characterized by X-ray diffraction analysis, spectral and physicochemical methods. The features of the enantiomers of the considered compounds are analysed by quantum chemistry methods and crystal packing modeling methods. It is shown that intermolecular interactions in solid state radically change the nature of the conformational structure of 1,5-diazabicyclo[3.1.0]hexanes. (C) 2022 Elsevier B.V. All rights reserved.

引用

页数：10

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