Structural, spectroscopic and theoretical studies of the 1:1 complex of N-methylpiperidine betaine with squaric acid

被引：10

作者：

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

Dutkiewicz, G. ^{[1
]}

Kosturkiewicz, Z. ^{[1
]}

Szafran, M. ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1015卷

关键词：

N-methylpiperidine betaine; Squaric acid; Hydrogen bonds; X-ray diffraction; FTIR and NMR spectroscopies; DFT calculations; DENSITY-FUNCTIONAL THERMOCHEMISTRY; X-RAY-DIFFRACTION; CRYSTAL-STRUCTURE; MOLECULAR-STRUCTURE; CHEMICAL-SHIFTS; NEUTRON-DIFFRACTION; ANIONS; FTIR; NMR; CONFIGURATION;

D O I：

10.1016/j.molstruc.2012.02.019

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 1:1 complex of N-methylpiperidine betaine, MPB, with squaric acid, H(2)SQ has been characterized by single-crystal X-ray analysis, FTIR and NMR spectroscopies, and by OFT calculations. The crystals are orthorhombic, space group Pbca. Two non-equivalent O-H center dot center dot center dot O hydrogen bonds of 2.472(1) and 2.508(2) angstrom link H(2)SQ with MPB. The piperidinium ring has a chair conformation with the methyl group in the equatorial position and the CH2COO- substituent in the axial one. The geometry of the optimized structures of the MPB.H(2)SQ complex at the B3LYP/6-31G(d,p) level of theory, in a vacuum and solvated by water, have been used to calculate harmonic IR frequencies and to predict the chemical shifts in H2O. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：86 / 93

页数：8

共 70 条

[1]

[Anonymous], 2009, CrysAlisPro

[2]

[Anonymous], 2009, NATURE HYDROGEN BOND

[3]

[Anonymous], 2000, GAUSS VIEW 3 0

[4] INFRARED AND RAMAN SPECTRA OF CRYSTALLINE SQUARIC ACID [J].