Formaldoxime hydrogen bonded complexes with ammonia and hydrogen chloride

被引：12

作者：

Golec, Barbara ^{[1
]}

Mucha, Malgorzata ^{[1
]}

Saldyka, Magdalena ^{[1
]}

Barnes, Austin ^{[2
]}

Mielke, Zofia ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

[2] Univ Salford, Mat & Phys Res Ctr, Salford M5 4WT, Lancs, England

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 136卷

关键词：

Formaldoxime; Ammonia; Hydrogen bond; Matrix isolation; ab initio calculations; Molecular complexes; ISOLATION VIBRATIONAL SPECTROSCOPY; ISOLATION INFRARED-SPECTRUM; MATRIX-ISOLATION; MOLECULAR-COMPLEXES; NITROUS-ACID; AB-INITIO; SOLID NE; H3N-HCL COMPLEX; PROTON-TRANSFER; ACETONE OXIME;

D O I：

10.1016/j.saa.2013.11.017

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

An infrared spectroscopic and MP2/6-311++G(2d,2p) study of hydrogen bonded complexes of formaldoxime with ammonia and hydrogen chloride trapped in solid argon matrices is reported. Both 1:1 and 1:2 complexes between formaldoxime and ammonia, hydrogen chloride have been identified in the CH2NOH/NH3/Ar, CH2NOH/HCl/Ar matrices, respectively, their structures were determined by comparison of the spectra with the results of calculations. In the 1:1 complexes present in the argon matrices the OH group of formaldoxime acts as a proton donor for ammonia and the nitrogen atom acts as a proton acceptor for hydrogen chloride. In the 1:2 complexes ammonia or hydrogen chloride dimers interact both with the OH group and the nitrogen atom of CH2NOH to form seven membered cyclic structures stabilized by three hydrogen bonds. The theoretical spectra generally agree well with the experimental ones, but they seriously underestimate the shift of the OH stretch for the 1:1 CH2NOH center dot center dot center dot NH3 complex. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：68 / 75

页数：8

共 48 条

[1] ROTATION AND INVERSION OF NORMAL AND DEUTERATED AMMONIA IN INERT MATRICES [J].