Intermolecular Interactions Between Formaldehyde And Dimethyl Ether And Between Formaldehyde Abd Dimethyl Sulfide In The Complex, Investigated By Fourier Transform Microwave Spectroscopy And Ab Initio Calculations

Kawashima, Yoshiyuki

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https://hdl.handle.net/2142/51228 Copy

Description

Title

Intermolecular Interactions Between Formaldehyde And Dimethyl Ether And Between Formaldehyde Abd Dimethyl Sulfide In The Complex, Investigated By Fourier Transform Microwave Spectroscopy And Ab Initio Calculations

Author(s)

Kawashima, Yoshiyuki

Contributor(s)

• Hirota, Eizi
• Osamura, Yoshihiro
• Tatamitani, Yoshio

Issue Date

2014-06-19

Keyword(s)

Clusters/Complexes

Abstract

The ground-state rotational spectra of the formaldehyde-dimethyl ether (\chem{H_2CO-DME}) and the formaldehyde-dimethyl sulfide (\chem{H_2CO-DMS}) complexes have been studied by Fourier transform microwave spectroscopy, and $a$-type and $c$-type transitions have been observed and assigned for the \chem{H_2CO} as well as \chem{D_2CO} species of both the complexes. In the case of the \chem{H_2CO-DME}, doublets were observed with the splitting of a few 100 kHz, whereas no such splitting was found for the \chem{H_2CO-DMS}. The observed rotational constants were analyzed to conclude a $C_{\rm{s}}$ geometry, where DME and DMS were bound to \chem{H_2CO} by the two C-H(DME/DMS)---O(\chem{H_2CO}) and the two O(DME)/S(DMS)---H-C(\chem{H_2CO}) hydrogen bonds. The distances $R_{\rm{cm}}$ between the centers of mass of the constituents were determined to be 3.102 and 3.200 \AA for the two complexes, respectively. Both the \chem{H_2CO-DME} and \chem{H_2CO-DMS} complexes were shown by the natural bond orbital (NBO) analysis, to have strong charge transfer interactions between the constituents, as expected from the strong electron-accepting character of the \chem{H_2CO}.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51228

DOI

https://doi.org/10.15278/isms.2014.RB10

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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