Identification of the dimethylamine-trimethylamine complex in the gas phase

被引：61

作者：

Du, Lin ^{[1
]}

Lane, Joseph R. ^{[2
]}

Kjaergaard, Henrik G. ^{[1
]}

机构：

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

[2] Univ Waikato, Dept Chem, Hamilton 3240, New Zealand

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 18期

关键词：

STRETCHING OVERTONE SPECTRA; WATER DIMER; INFRARED-SPECTROSCOPY; HYDROGEN-BOND; VAPOR-PHASE; BASIS-SETS; MICROWAVE-SPECTRUM; HYDRATED COMPLEXES; INTENSITIES; METHANOL;

D O I：

10.1063/1.4707707

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：

We have identified the dimethylamine-trimethylamine complex (DMA-TMA) at room temperature in the gas phase. The Fourier transform infrared (FTIR) spectrum of DMA-TMA in the NH-stretching fundamental region was obtained by spectral subtraction of spectra of each monomer. Explicitly correlated coupled cluster calculations were used to determine the minimum energy structure and interaction energy of DMA-TMA. Frequencies and intensities of NH-stretching transitions were also calculated at this level of theory with an anharmonic oscillator local mode model. The fundamental NH-stretching intensity in DMA-TMA is calculated to be approximately 700 times larger than that of the DMA monomer. The measured and calculated intensity is used to determine a room temperature equilibrium constant of DMA-TMA of 1.7 x 10(-3) atm(-1) at 298 K. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4707707]

引用

页数：8

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