Identification of the dimethylamine-trimethylamine complex in the gas phase

The Journal of Chemical Physics
Lin DuHenrik G Kjaergaard

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.

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Citations

Sep 5, 2013·The Journal of Physical Chemistry. a·Ditte L ThomsenHenrik G Kjaergaard
Aug 21, 2012·Physical Chemistry Chemical Physics : PCCP·Ditte Linde ThomsenHenrik G Kjaergaard
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Solvejg JørgensenJosep M Anglada
Aug 22, 2013·Physical Chemistry Chemical Physics : PCCP·Jonas ElmKurt V Mikkelsen
Oct 24, 2014·The Journal of Physical Chemistry. a·Cecilie L AndersenHenrik G Kjaergaard
Mar 13, 2016·Journal of Environmental Sciences (China)·Siyang LiLin Du
Oct 10, 2015·The Journal of Physical Chemistry. a·Kristian H MøllerHenrik G Kjaergaard
Sep 16, 2015·Chemical Reviews·Mirosław Antoni CzarneckiYukihiro Ozaki
Aug 22, 2015·The Journal of Physical Chemistry. a·Sidsel D SchrøderHenrik G Kjaergaard
Mar 10, 2015·The Journal of Chemical Physics·Kasper MackeprangHenrik G Kjaergaard
Apr 4, 2017·The Journal of Physical Chemistry. a·Kristian H MøllerHenrik G Kjaergaard
Apr 25, 2017·The Journal of Physical Chemistry. a·Joseph R LaneHenrik G Kjaergaard
Jun 1, 2017·The Journal of Physical Chemistry. a·Jonas ElmTheo Kurtén
Sep 23, 2014·Physical Chemistry Chemical Physics : PCCP·Anne S HansenHenrik G Kjaergaard
Aug 16, 2016·Physical Chemistry Chemical Physics : PCCP·Anne S HansenHenrik G Kjaergaard
Aug 23, 2016·Physical Chemistry Chemical Physics : PCCP·Kasper MackeprangHenrik G Kjaergaard
Oct 15, 2014·Physical Chemistry Chemical Physics : PCCP·Nicolai BorkHanna Vehkamäki
Dec 13, 2016·Physical Chemistry Chemical Physics : PCCP·Jonas Elm, Kasper Kristensen
Jul 18, 2017·The Journal of Physical Chemistry. a·Anne S Hansen, Henrik G Kjaergaard
Aug 18, 2020·The Journal of Physical Chemistry. a·Alexander KjaersgaardHenrik G Kjaergaard
Apr 13, 2019·The Journal of Physical Chemistry. a·Xia ShengHailiang Zhao
Mar 27, 2018·The Journal of Physical Chemistry. a·Kristian H MøllerHenrik G Kjaergaard
Jul 6, 2014·The Journal of Physical Chemistry. a·Nicolai BorkHenrik G Kjaergaard
Feb 8, 2019·The Journal of Physical Chemistry. a·B Behera, Puspendu K Das

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Software Mentioned

Origin
DMA
TMA
MOLPRO
GAUSSIAN
OPUS

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