caa a22 4500 469072237 CHVBK 20180323132925.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00672793 doi (NATIONALLICENCE)springer-10.1007/BF00672793 Low-resolution microwave, infrared and Raman spectra, ab initio calculations and conformational analysis of 1-bromo-2-methoxyethane [Elektronische Daten] [J. Durig, R. Larsen, T. Sheehant, Ai-Ying Wang, Feng-Yi Sun, Ying-Sing Li] The microwave spectrum of gaseous 1-bromo-2-methoxyethane, BrCH2CH2OCH3, has been recorded from 18.0 to 27.0 GHz at low resolution. The Raman spectra of the gas, liquid, and solid along with the infrared spectra of the gas and solid have been recorded from 3500 to 50 cm−1. A comparison of the vibrational spectra obtained for the fluid phases with those obtained for the annealed solid indicates the presence of more than one conformer in the fluid phases. The presence of two asymmetric rotors allows for five possible conformations, a majority of which are present in the gaseous phase. It is concluded that the conformation present in the solid phase is that of the gauche/trans (GT) form, where the first term refers to the carbon-bromine bond and the second term to the carbon-oxygen bond (methoxy group). In the gas phase the major absorption in the microwave spectrum is a result of the trans/trans (TT) form although it is certain that other conformations are also present. From a variable temperature study of the Raman spectrum of the liquid, the enthalpy difference between the conformers of the—OCH3 group was found to be 850 ±115 cm−1 (2.43±0.33 kcal/mol) whereas the difference between the conformers of the—CH2Br group as found to be 510±24cm−1 (1.46±0.07 kcal/mol). The conformational energy differences, vibrational frequencies, and structural parameters have been obtained from ab initio calculations with the STO-3G* basis set, and these theoretical values are compared to the experimental values. All of these results are compared to similar data for some corresponding molecules. Plenum Publishing Corporation, 1992 Durig J. Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut Larsen R. Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut Sheehant T. Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut Wang Ai-Ying Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut Sun Feng-Yi Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut Li Ying-Sing Department of Chemistry, Memphis State University, 38152, Memphis, Tennessee, USA aut Structural Chemistry Kluwer Academic Publishers-Plenum Publishers 3/4(1992-08-01), 253-268 1040-0400 3:4<253 1992 3 11224 https://doi.org/10.1007/BF00672793 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00672793 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Durig J. Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut NATIONALLICENCE 700 1- Larsen R. Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut NATIONALLICENCE 700 1- Sheehant T. Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut NATIONALLICENCE 700 1- Wang Ai-Ying Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut NATIONALLICENCE 700 1- Sun Feng-Yi Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA aut NATIONALLICENCE 700 1- Li Ying-Sing Department of Chemistry, Memphis State University, 38152, Memphis, Tennessee, USA aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers-Plenum Publishers 3/4(1992-08-01), 253-268 1040-0400 3:4<253 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer