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Organic compounds in the C_(3)H_(6)O_(3) family: Microwave spectrum of cis–cis dimethyl carbonate

Lovas, F. J. and Plusquellic, D. F. and Widicus Weaver, Susanna L. and McGuire, B. A. and Blake, G. A. (2010) Organic compounds in the C_(3)H_(6)O_(3) family: Microwave spectrum of cis–cis dimethyl carbonate. Journal of Molecular Spectroscopy, 264 (1). pp. 10-18. ISSN 0022-2852. https://resolver.caltech.edu/CaltechAUTHORS:20101208-115709732

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Abstract

Geometry optimization calculations on 13 members of the C_(3)H_(6)O_(3) family of organic species have been carried out to determine their relative binding energies. Dimethyl carbonate [(CH_3)_(2)CO_3] is one of the lower energy species in this family, which includes the C_3-sugars 1,3-dihydroxyacetone and glyceraldehyde. The microwave spectrum of dimethyl carbonate has been measured over the frequency range 8.4–25.3 GHz with several pulsed-beam Fourier-transform microwave spectrometers and from 227 GHz to 350 GHz with direct absorption spectrometers. The spectrum of the lowest-energy cis–cis conformer of dimethyl carbonate has been assigned, and ab initio electronic structure calculations of the three possible conformers have been performed. Stark effect measurements were carried out on the cis–cis conformer to provide accurate determinations of the dipole moment components.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.jms.2010.08.006DOIArticle
ORCID:
AuthorORCID
McGuire, B. A.0000-0003-1254-4817
Blake, G. A.0000-0003-0787-1610
Additional Information:© 2010 Elsevier Inc. Received 22 July 2010; revised 17 August 2010. Available online 30 August 2010. The authors gratefully acknowledge P. Groner for the use of his Erham program and some advice on its use. S.L.W.W. and B.A.M. thank M. Heaven for his input on the electronic structure calculations. This work was supported in part by NSF Centers for Chemical Innovation through grant 0847919. The Caltech experimental work and the original computational work were funded in part by the NASA Exobiology and SARA programs, Grant Nos. NAG5-11423 and NAG5-13457. The additional computational work was supported by SLWW’s startup funds provided by Emory University.
Funders:
Funding AgencyGrant Number
NSFCHE-0847919
Emory UniversityUNSPECIFIED
NASANAG5-11423
NASANAG5-13457
Subject Keywords:Ab initio calculation; Dipole moment; Dimethyl carbonate; Microwave spectrum; Rotational spectrum; Structure
Issue or Number:1
Record Number:CaltechAUTHORS:20101208-115709732
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20101208-115709732
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:21245
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:09 Dec 2010 15:52
Last Modified:03 Oct 2019 02:21

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