Identification of the dimethylamine-trimethylamine complex in the gas phase

Lin Du; Joseph R. Lane; Henrik Grum Kjærgaard

doi:10.1063/1.4707707

Identification of the dimethylamine-trimethylamine complex in the gas phase

Lin Du, Joseph R. Lane, Henrik Grum Kjærgaard

Kemisk Institut

55 Citationer (Scopus)

Abstract

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 × 10 ^-3 atm ^-1 at 298 K.

Originalsprog	Engelsk
Artikelnummer	184305
Tidsskrift	Journal of Chemical Physics
Vol/bind	136
Udgave nummer	18
Antal sider	8
ISSN	0021-9606
DOI	https://doi.org/10.1063/1.4707707
Status	Udgivet - 14 maj 2012

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10.1063/1.4707707

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title = "Identification of the dimethylamine-trimethylamine complex in the gas phase",

abstract = "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 × 10 -3 atm -1 at 298 K.",

author = "Lin Du and Lane, {Joseph R.} and Kj{\ae}rgaard, {Henrik Grum}",

year = "2012",

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doi = "10.1063/1.4707707",

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T1 - Identification of the dimethylamine-trimethylamine complex in the gas phase

AU - Du, Lin

AU - Lane, Joseph R.

AU - Kjærgaard, Henrik Grum

PY - 2012/5/14

Y1 - 2012/5/14

N2 - 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 × 10 -3 atm -1 at 298 K.

AB - 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 × 10 -3 atm -1 at 298 K.

U2 - 10.1063/1.4707707

DO - 10.1063/1.4707707

M3 - Journal article

C2 - 22583285

SN - 0021-9606

VL - 136

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 18

M1 - 184305

ER -

Identification of the dimethylamine-trimethylamine complex in the gas phase

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