Molecular structure of the complex of N-methylmorpholine betaine with 2,4-dinitrophenol

被引：22

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 | 2005年 / 741卷 / 1-3期

关键词：

N-methylmorpholine betaine; 2,4-dinitrophenol; hydrogen bond; B3LYP/6-31G; (d; p); PM3; SAM1; calculations; H-1 and C-13 NMR screening constants;

D O I：

10.1016/j.molstruc.2004.12.062

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 between N-methylmorpholine betaine and 2,4-dinitrophenol, has been characterized by single crystal X-ray analysis and by B3LYP/6-31 G(d,p), PM3 and SAM1 calculations. The crystals (monoclinic, space group P2(1)/c) exhibit an interesting property of colour changing-immediately after crystallization they are green, and after approximately 3 h they gradually change the colour into orange. No structural transformation could be connected with this colour change. In the crystal, 2,4-dinitrophenol is engaged in a short O-(HO)-O-... hydrogen bond ((OO)-O-... = 2.470(3) angstrom). The morpholine ring adopts a chair conformation with the equatorial CH3 group and the axial CH2COO center dot H group. The optimized geometry of the investigated complex at the B3LYP approach is in a good agreement with the crystal structure. Linear correlations have been found between the experimental H-1 and C-13 chemical shifts and the screening constants computed by the GIAO/B3LYP/6-31G(d,p) method. The signals of protons at positions C(2), C(7) and C(8) depart from this correlation. These protons probably interact with the solvent or other proton acceptors. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：1 / 9

页数：9

共 43 条

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