Conformations of dimethoxymethane: matrix isolation infrared and ab initio studies

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
V VenkatesanK S Viswanathan

Abstract

Conformations of dimethoxymethane (DMM) were studied using matrix isolation infrared spectroscopy. DMM was trapped in an argon matrix using an effusive source at 298, 388 and 430 K. Experiments were also done using a supersonic jet source to look for conformational cooling in the expansion process. As a result of these experiments, spectrally resolved infrared features of the ground and first higher energy conformer of DMM have been recorded, for the first time. The experimental studies were supported by ab initio computations performed at HF and B3LYP levels, using a 6-31++G** basis set. Computationally, four minima were identified corresponding to conformers with GG, TG, G+G- and TT structures. The computed frequencies at the B3LYP level were found to compare well with the experimental matrix isolation frequencies, leading to a definitive assignment of the infrared features of DMM, for the GG and TG conformers. At the B3LYP/6-31++G** level, the energy difference between the GG and TG conformers was computed to be 2.30 kcal mol(-1). The barrier for conformation interconversion, TG-->GG level was calculated to be 0.95 kcal mol(-1). This value is consistent with the experimental observation that the spectral features due to the ...Continue Reading

Citations

Jan 3, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N RamanathanK Sankaran
Jul 27, 2011·The Journal of Physical Chemistry. a·N RamanathanK S Viswanathan
Feb 25, 2017·The Journal of Physical Chemistry. a·N RamanathanK Sankaran
Mar 20, 2010·Organic & Biomolecular Chemistry·Boleslaw T Karwowski
Jun 7, 2008·The Journal of Physical Chemistry. a·K Sundararajan, K Sankaran
Mar 29, 2007·The Journal of Physical Chemistry. a·V Kavitha, K S Viswanathan
Jul 13, 2006·The Journal of Physical Chemistry. a·V KavithaK S Viswanathan
Jan 19, 2007·The Journal of Physical Chemistry. a·Edit MatyusGyörgy Tarczay
Jun 22, 2018·The Journal of Physical Chemistry. a·Kenneth B Wiberg, Paul R Rablen

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