A scaled quantum mechanical force field for the sulfuryl halides. I. The symmetric halides SO2X2 (X=F, Cl, Br)
Force fields and vibrational wavenumbers were calculated for the molecules SO2X2 (X=F, Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO2F2 and SO2Cl2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data...
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| Veröffentlicht in: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2004-01, Vol.60 (1-2), p.405-411 |
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| container_end_page | 411 |
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| container_title | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
| container_volume | 60 |
| creator | Fernández, L E Verón, M G Varetti, E L |
| description | Force fields and vibrational wavenumbers were calculated for the molecules SO2X2 (X=F, Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO2F2 and SO2Cl2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data were obtained for SO2Cl2. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Adjusted wavenumbers were also predicted for the still unknown SO2Br2. A comparison is made with results published for the VO2X2- anions. |
| doi_str_mv | 10.1016/S1386-1425(03)00239-7 |
| format | Article |
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The symmetric halides SO2X2 (X=F, Cl, Br)</title><title>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</title><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><description>Force fields and vibrational wavenumbers were calculated for the molecules SO2X2 (X=F, Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO2F2 and SO2Cl2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data were obtained for SO2Cl2. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Adjusted wavenumbers were also predicted for the still unknown SO2Br2. A comparison is made with results published for the VO2X2- anions.</description><subject>Chlorides</subject><subject>Models, Molecular</subject><subject>Models, Theoretical</subject><subject>Spectrophotometry, Infrared - methods</subject><subject>Spectrum Analysis, Raman - methods</subject><subject>Sulfinic Acids - chemistry</subject><subject>Sulfur - chemistry</subject><issn>1386-1425</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpFkE9PAjEQxXvQCKIfQdOTkYTF_tluuwcPSERJSDiACbem23bDmu4utLsHvr0soGYOM3nvzUzyA-ABozFGOHlZYSqSCMeEPSM6RIjQNOJXoP8n98BtCN8IISwIugE9HCccMZT0QTWBQStnDdy3qmraEpZWb1VVHEWY115bmBfWmW6GzdbC0Lq89QcHt8oVxoYxnI_hujMOZWkbX-hfB66WZEPg8-Z1NoJTN4JvfngHrnPlgr2_9AH4mr2vp5_RYvkxn04WkaaINRGnmbBCaKqTTBuKjUBxjHNNqeHGHouIJOYiQ6lQGMcs5YkmOkt1RhjTStMBeDrf3fl639rQyLII2jqnKlu3QXLMWJIKfgyyc1D7OgRvc7nzRan8QWIkO7jyBFd2FCWi8gRXdnuPlwdtVlrzv3UhS38A09V1jA</recordid><startdate>200401</startdate><enddate>200401</enddate><creator>Fernández, L E</creator><creator>Verón, M G</creator><creator>Varetti, E L</creator><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>200401</creationdate><title>A scaled quantum mechanical force field for the sulfuryl halides. 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The symmetric halides SO2X2 (X=F, Cl, Br)</title><author>Fernández, L E ; Verón, M G ; Varetti, E L</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c305t-73b8e88c3c6bcd31d80441fc33d7deded286478b098a1145976c2cb9cb255cac3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><topic>Chlorides</topic><topic>Models, Molecular</topic><topic>Models, Theoretical</topic><topic>Spectrophotometry, Infrared - methods</topic><topic>Spectrum Analysis, Raman - methods</topic><topic>Sulfinic Acids - chemistry</topic><topic>Sulfur - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Fernández, L E</creatorcontrib><creatorcontrib>Verón, M G</creatorcontrib><creatorcontrib>Varetti, E L</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Spectrochimica acta. 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The previously available experimental data and assignments for SO2F2 and SO2Cl2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data were obtained for SO2Cl2. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Adjusted wavenumbers were also predicted for the still unknown SO2Br2. A comparison is made with results published for the VO2X2- anions.</abstract><cop>England</cop><pmid>14670506</pmid><doi>10.1016/S1386-1425(03)00239-7</doi><tpages>7</tpages></addata></record> |
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| ispartof | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-01, Vol.60 (1-2), p.405-411 |
| issn | 1386-1425 |
| language | eng |
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| source | MEDLINE; Access via ScienceDirect (Elsevier) |
| subjects | Chlorides Models, Molecular Models, Theoretical Spectrophotometry, Infrared - methods Spectrum Analysis, Raman - methods Sulfinic Acids - chemistry Sulfur - chemistry |
| title | A scaled quantum mechanical force field for the sulfuryl halides. I. The symmetric halides SO2X2 (X=F, Cl, Br) |
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