The O-H•••O, O-H•••N and C-H•••O hydrogen bonds in 1,4-dimethylpiperazine mono-betaine monohydrate

被引：7

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 | 2008年 / 880卷 / 1-3期

关键词：

1-carboxymethyl-1,4-dimethylpiperazinium dipolar ion; O-H center dot O; O-H center dot N and C-H center dot O hydrogen bonds; DFT calculations; FTIR and Raman; spectroscopies;

D O I：

10.1016/j.molstruc.2007.10.032

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：

1,4-Dimethylpiperazine mono-betaine (1-carboxymethyl-1,4-dimethylpiperazinium inner salt, MBPZ) crystallizes as monohydrate. The crystals are orthorhombic, space group Pccn. Two MBPZ molecules and two water molecules form a cyclic oligomer, (MBPZ center dot H2O)(2). The O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds are of 2.769(1) and 2.902(1) angstrom, respectively. The dimers interact with the neighboring molecules through the C-H center dot center dot center dot O hydrogen bonds of 3.234(1) A. The piperazine ring assumes a chair conformation with the N(4)-CH3 and N+(1)-CH2COO- groups in the equatorial position and the N+(1)-CH3 group in the axial one. The FTIR spectrum is compared with that calculated by the B3LYP/6-31G(d,p) level of theory. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：69 / 76

页数：8

共 50 条

[31] On the Electronic Structure of Strong O-H•••N Hydrogen Bonds
Schmidtmann, Marc
Middlemiss, Derek S.
Farrugia, Louis J.
Wilson, Chick C.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2007, 63 : S172 - S172
[32] Seven organic salts assembled from hydrogen-bonds of N-H•••O, O-H•••O, and C-H•••O between acidic compounds and bis(benzimidazole)
Jin, Shouwen
Liu, Hui
Gao, Xin Jun
Lin, Zhanghui
Chen, Guqing
Wang, Daqi
JOURNAL OF MOLECULAR STRUCTURE, 2014, 1075 : 124 - 138
[33] Microwave spectroscopic and theoretical studies on the phenylacetylene•••H2O complex: C-H•••O and O-H•••π hydrogen bonds as equal partners
Goswami, Mausumi
Arunan, E.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (31) : 14153 - 14162
[34] RATES OF IONIZATION OF O-H AND -N-H BONDS
BELL, RP
PEARSON, RG
JOURNAL OF THE CHEMICAL SOCIETY, 1953, (NOV): : 3443 - 3445
[35] A diiron(iv) complex that cleaves strong C-H and O-H bonds
Wang D.
Farquhar E.R.
Stubna A.
Münck E.
Que L.
Nature Chemistry, 2009, 1 (2) : 145 - 150
[36] Oxidations of C-H and O-H bonds by isolated copper(III) complexes
Lockwood, MA
Blubaugh, TJ
Collier, AM
Lovell, S
Mayer, JM
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1999, 38 (1-2) : 225 - 227
[37] 5-Chloro-2-hydroxybenzophenone, featuring O-H•••O,C-H•••O,C-H•••π and π-π interactions
Cox, PJ
MacManus, SM
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2003, 59 : O603 - O604
[38] STRUCTURAL IMPLICATIONS OF O-H•••O HYDROGEN BONDS IN INORGANIC CRYSTALS
Zhang, Fangfang
Xue, Dongfeng
MODERN PHYSICS LETTERS B, 2009, 23 (31-32): : 3951 - 3958
[39] A diiron(IV) complex that cleaves strong C-H and O-H bonds
Wang, Dong
Farquhar, Erik R.
Stubna, Audria
Munck, Eckard
Que, Lawrence, Jr.
NATURE CHEMISTRY, 2009, 1 (02) : 145 - 150
[40] The existence of extremely short O-H bonds within O-H•••O systems in molecular crystal structures
Grabowski, SJ
Pogorzelska, M
JOURNAL OF MOLECULAR STRUCTURE, 2001, 559 (1-3) : 201 - 207

← 1 2 3 4 5 →