Molecular structure of N-(4-carboxybutyl)pyridinium perchlorate studied by X-ray diffraction, FTIR spectroscopy, PM3 and SAM1 calculations

被引：11

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 | 1999年 / 513卷 / 1-3期

关键词：

hydrogen bond; electrostatic interaction; FTIR; semiempirical calculations; betaine; crystal structure;

D O I：

10.1016/S0022-2860(99)00111-8

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 crystal structure of N-(4-carboxybutyl)pyridinium perchlorate was determined by X-ray diffraction as triclinic, space group P (1) over bar with a = 7.351(1), b = 8.673(2), c = 10.673(2) Angstrom, alpha = 99.84(3)degrees, beta = 102.07(3)degrees, gamma = 105.11(3)degrees and Z = 2. The molecules are present as a centrosymmetric hydrogen-bonded dimer and the ClO4- anions interact electrostatically with the positively charged nitrogen atoms and additionally with some H-C groups. The FTIR spectrum of the compound shows a broad absorption with many sub-maxima between 3000 and 2500 cm(-1), typical for the dimeric form of carboxylic acids. The PM3 and SAM1 calculations confirmed the dimeric structure for two isolated ionic pairs. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：15 / 20

页数：6

共 24 条

[1]

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[2]

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