Similar Strength of the NH•••O and NH•••S Hydrogen Bonds in Binary Complexes

被引：54

作者：

Andersen, Cecilie L. ^{[1
]}

Jensen, Christine S. ^{[1
]}

Mackeprang, Kasper ^{[1
]}

Du, Lin ^{[1
]}

Jorgensen, Solvejg ^{[1
]}

Kjaergaard, Henrik G. ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2014年 / 118卷 / 46期

关键词：

TRANSFORM INFRARED-SPECTROSCOPY; DIMETHYL ETHER; AB-INITIO; PHASE; ATOMS; TRIMETHYLAMINE; CRYOSOLUTIONS; INTENSITIES; MOLECULES; HALOFORMS;

D O I：

10.1021/jp5086679

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 weakly interacting complexes of dimethylamine with dimethyl ether (DMA-DME) and with dimethylsulfide (DMA-DMS) have been detected in the gas phase using Fourier transform infrared spectroscopy at room temperature. The observed redshift of the fundamental NH-stretching frequency was found to be extremely small with only 5 and 19 cm(-1) for DMA-DME and DMA-DMS, respectively. The experimentally determined integrated absorbance has been combined with a calculated oscillator strength to determine an equilibrium constant of 2 x 10(-3) and 4 x 10(-3) for the DMA-DME and DMA-DMS complexes, respectively. The topological analyses reveal that several hydrogen bond interactions are present in the complexes. The calculated binding energies, geometric parameters, observed redshifts, and topological analyses suggest that oxygen and sulfur are hydrogen bond acceptors of similar strength.

引用

页码：11074 / 11082

页数：9

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