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

页码：205 / 214

页数：10

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