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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
Subject(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}.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Kawashima, Y.; Hirota, E.; Osamura, Y.; Tatamitani, Y. 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. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RB10
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/51228
DOI:10.15278/isms.2014.RB10
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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