Conformational analysis of N-methylpiperidine betaine studied by X-ray diffraction, FTIR spectroscopy and ab initio calculations

被引：29

作者：

Dega-Szafran, Z ^{[1
]}

Kosturkiewicz, Z ^{[1
]}

Dulewicz, E ^{[1
]}

Szafran, M ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 478卷 / 1-3期

关键词：

N-methylpiperidine betaine; X-ray diffraction; FTIR spectroscopy; ab initio calculations;

D O I：

10.1016/S0022-2860(98)00662-0

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：

N-methylpiperidine betaine crystallized either as anhydrous or monohydrate. The crystal of the anhydrous form are monoclinic, space group C2/c, a = 18.512(2) Angstrom, b = 11.3017(10)Angstrom, c = 9.2212(10) Angstrom, beta = 118.48(1)degrees The molecule in crystals has a conformation with the N+... O intermolecular distance of ca. 2.90 Angstrom. Structures of isolated molecule optimized with BLYP and MP2 methods are very similar to this observed in the crystal. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：49 / 55

页数：7

共 18 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].