Molecular structure of quinuclidine betaine hydrate studied by X-ray diffraction, DFT, FTIR, Raman, NMR methods

被引：16

作者：

Dega-Szafran, Z. ^{[1
]}

Katrusiak, A. ^{[1
]}

Szafran, M. ^{[1
]}

机构：

[1] Adam Mickiewicz Univ, Fac Chem, PL-60780 Poznan, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2009年 / 921卷 / 1-3期

关键词：

Quinuclidine betaine hydrate; 1-Azabicyclo(2.2.2)octane; Hydrogen bonds; X-ray diffraction; FTIR; Raman and NMR spectra; DFT calculations; DENSITY-FUNCTIONAL THERMOCHEMISTRY; CENTER-DOT-N; HYDROGEN-BONDS; CRYSTAL;

D O I：

10.1016/j.molstruc.2009.01.010

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：

A new quinuclidine betaine (1-carboxymethyl-quinuclidinium inner salt), QNB, has been synthesized and characterized by X-ray diffraction. FTIR, NMR, and Raman spectra, and DFT calculations. QNB crystallized as monohydrate in nnonoclinic space group) P2(1)/n. Two water molecules link two QNB molecules into a cyclic system by two O-H center dot center dot center dot O hydrogen bonds of 2.731(1) and 2.760(1) angstrom. The optimized structure of (QNB center dot H2O)(2) by the B3LYP/6-31G(d,p) method is more bent than in the crystal. The FTIR spectrum of the solid compound is consistent with the X-ray structure. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：295 / 299

页数：5

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