Molecular structure in the solid state by X-ray crystallography and SSNMR and in solution by NMR of two 1,4-diazepines

被引：6
|
作者：
Nieto, Carla I. [1 ]
Sanz, Dionisia [1 ]
Claramunt, Rosa M. [1 ]
Torralba, M. Carmen [2 ,3 ]
Torres, M. Rosario [2 ,3 ]
Alkorta, Ibon [4 ]
Elguero, Jose [4 ]
机构：
[1] UNED, Fac Ciencias, Dept Quim Organ & Bioorgan, Paseo Senda Rey 9, E-28040 Madrid, Spain
[2] UCM, Fac Ciencias Quim, Dept Quim Inorgan 1, Ciudad Univ S-N, E-28040 Madrid, Spain
[3] UCM, Fac Ciencias Quim, CAI Difracc Rayos X, Ciudad Univ S-N, E-28040 Madrid, Spain
[4] Ctr Quim Organ Lora Tamayo, Inst Quim Med, Juan De La Cierva 3, E-28006 Madrid, Spain
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2018年 / 1155卷
关键词：
Diazepines; Curcumin; Rotational disorder; DFT calculations; GIAO; CHEMICAL-SHIFTS; THEORETICAL CALCULATIONS; CROSS-POLARIZATION; DYNAMIC PROPERTIES; ORBITAL METHODS; SPECTROSCOPY; EXCHANGE; SOLVENT;
D O I：
10.1016/j.molstruc.2017.10.112
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：
The crystals of two 1,4-diazepines prepared from curcuminoid beta-diketones and ethylenediamine were studied by X-ray crystallography and NMR. Their tautomerism, intramolecular hydrogen bonds and conformation were determined. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：205 / 214
页数：10
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