Quantum–chemical study of the structure of the acetyl fluoride molecule in the ground and lowest excited singlet and triplet electronic states
The structure of the conformationally flexible acetyl fluoride molecule (CH 3CFO and CD 3CFO) in the ground (S 0) and lowest excited triplet (T 1) and singlet (S 1) electronic states was calculated by different quantum–chemical methods (RHF, UHF, MP2, CASSCF). The equilibrium geometric parameters an...
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| Veröffentlicht in: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2004-07, Vol.60 (8), p.1995-2003 |
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| container_end_page | 2003 |
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| container_issue | 8 |
| container_start_page | 1995 |
| container_title | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
| container_volume | 60 |
| creator | Kudich, A.V Bataev, V.A Abramenkov, A.V Godunov, I.A |
| description | The structure of the conformationally flexible acetyl fluoride molecule (CH
3CFO and CD
3CFO) in the ground (S
0) and lowest excited triplet (T
1) and singlet (S
1) electronic states was calculated by different quantum–chemical methods (RHF, UHF, MP2, CASSCF). The equilibrium geometric parameters and harmonic vibrational frequencies of the molecules in these electronic states were estimated. The calculations demonstrated that the electronic excitation causes considerable conformational changes involving the rotation of the CH
3(CD
3) top and a substantial deviation of the CCFO carbonyl fragment from planarity. For large-amplitude vibrations, namely, for the torsional vibration in the S
0 state and the torsional and inversion (nonplanar carbonyl fragment) vibrations in the T
1 and S
1 states, the quantum–mechanical problems were solved in one-dimensional (1D) and two-dimensional (2D) approximations. The results of calculations are in good agreement with experimental data. |
| doi_str_mv | 10.1016/j.saa.2003.10.017 |
| format | Article |
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3CFO and CD
3CFO) in the ground (S
0) and lowest excited triplet (T
1) and singlet (S
1) electronic states was calculated by different quantum–chemical methods (RHF, UHF, MP2, CASSCF). The equilibrium geometric parameters and harmonic vibrational frequencies of the molecules in these electronic states were estimated. The calculations demonstrated that the electronic excitation causes considerable conformational changes involving the rotation of the CH
3(CD
3) top and a substantial deviation of the CCFO carbonyl fragment from planarity. For large-amplitude vibrations, namely, for the torsional vibration in the S
0 state and the torsional and inversion (nonplanar carbonyl fragment) vibrations in the T
1 and S
1 states, the quantum–mechanical problems were solved in one-dimensional (1D) and two-dimensional (2D) approximations. The results of calculations are in good agreement with experimental data.</description><identifier>ISSN: 1386-1425</identifier><identifier>DOI: 10.1016/j.saa.2003.10.017</identifier><identifier>PMID: 15248978</identifier><language>eng</language><publisher>England: Elsevier B.V</publisher><subject>Acetaldehyde - analogs & derivatives ; Acetaldehyde - chemistry ; CASSCF ; CD 3CFO ; CH 3CFO ; Deuterium ; Electrochemistry ; Excited states ; Hydrocarbons, Fluorinated - chemistry ; Molecular Structure ; Nonrigid molecules ; Quantum Theory ; Spectrum Analysis, Raman ; Thermodynamics</subject><ispartof>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-07, Vol.60 (8), p.1995-2003</ispartof><rights>2003 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c349t-b846eb1bfaa00f72873903f6a2c80a5deeb19847c74ae238277e565b5f40e6fc3</citedby><cites>FETCH-LOGICAL-c349t-b846eb1bfaa00f72873903f6a2c80a5deeb19847c74ae238277e565b5f40e6fc3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.saa.2003.10.017$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,777,781,3537,27905,27906,45976</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15248978$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kudich, A.V</creatorcontrib><creatorcontrib>Bataev, V.A</creatorcontrib><creatorcontrib>Abramenkov, A.V</creatorcontrib><creatorcontrib>Godunov, I.A</creatorcontrib><title>Quantum–chemical study of the structure of the acetyl fluoride molecule in the ground and lowest excited singlet and triplet electronic states</title><title>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</title><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><description>The structure of the conformationally flexible acetyl fluoride molecule (CH
3CFO and CD
3CFO) in the ground (S
0) and lowest excited triplet (T
1) and singlet (S
1) electronic states was calculated by different quantum–chemical methods (RHF, UHF, MP2, CASSCF). The equilibrium geometric parameters and harmonic vibrational frequencies of the molecules in these electronic states were estimated. The calculations demonstrated that the electronic excitation causes considerable conformational changes involving the rotation of the CH
3(CD
3) top and a substantial deviation of the CCFO carbonyl fragment from planarity. For large-amplitude vibrations, namely, for the torsional vibration in the S
0 state and the torsional and inversion (nonplanar carbonyl fragment) vibrations in the T
1 and S
1 states, the quantum–mechanical problems were solved in one-dimensional (1D) and two-dimensional (2D) approximations. The results of calculations are in good agreement with experimental data.</description><subject>Acetaldehyde - analogs & derivatives</subject><subject>Acetaldehyde - chemistry</subject><subject>CASSCF</subject><subject>CD 3CFO</subject><subject>CH 3CFO</subject><subject>Deuterium</subject><subject>Electrochemistry</subject><subject>Excited states</subject><subject>Hydrocarbons, Fluorinated - chemistry</subject><subject>Molecular Structure</subject><subject>Nonrigid molecules</subject><subject>Quantum Theory</subject><subject>Spectrum Analysis, Raman</subject><subject>Thermodynamics</subject><issn>1386-1425</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kM2OFCEUhVlonHH0AdwYVu66vVBVQMeVmfgzySTGRNeEoi4zdKii5Uendz6CiW_okww93cadCwL33nMO8BHygsGaAROvt-tszJoDdK1eA5OPyDnrlFixng9n5GnOWwBgisMTcsYG3quNVOfk1-dqllLnPz9_21ucvTWB5lKnPY2OlltsRaq21IR_G8Zi2QfqQo3JT0jnGNDWgNQvD_ObFOsyUdNWiD8wF4p31hecaPbLTcDyMCrJ7w5nbOaS4uJtu8kUzM_IY2dCxuen_YJ8ff_uy-XH1fWnD1eXb69Xtus3ZTWqXuDIRmcMgJNcyW4DnROGWwVmmLANN6qXVvYGeae4lDiIYRxcDyic7S7Iq2PuLsVvtT1Tzz5bDMEsGGvWQkgQjEMTsqPQpphzQqd3yc8m7TUDfUCvt7qh1wf0h1ZD3zwvT-F1nHH65zhxb4I3RwG2L373mHS2HheLk08NiJ6i_0_8PUTsmuM</recordid><startdate>20040701</startdate><enddate>20040701</enddate><creator>Kudich, A.V</creator><creator>Bataev, V.A</creator><creator>Abramenkov, A.V</creator><creator>Godunov, I.A</creator><general>Elsevier B.V</general><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>20040701</creationdate><title>Quantum–chemical study of the structure of the acetyl fluoride molecule in the ground and lowest excited singlet and triplet electronic states</title><author>Kudich, A.V ; Bataev, V.A ; Abramenkov, A.V ; Godunov, I.A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c349t-b846eb1bfaa00f72873903f6a2c80a5deeb19847c74ae238277e565b5f40e6fc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><topic>Acetaldehyde - analogs & derivatives</topic><topic>Acetaldehyde - chemistry</topic><topic>CASSCF</topic><topic>CD 3CFO</topic><topic>CH 3CFO</topic><topic>Deuterium</topic><topic>Electrochemistry</topic><topic>Excited states</topic><topic>Hydrocarbons, Fluorinated - chemistry</topic><topic>Molecular Structure</topic><topic>Nonrigid molecules</topic><topic>Quantum Theory</topic><topic>Spectrum Analysis, Raman</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kudich, A.V</creatorcontrib><creatorcontrib>Bataev, V.A</creatorcontrib><creatorcontrib>Abramenkov, A.V</creatorcontrib><creatorcontrib>Godunov, I.A</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. Part A, Molecular and biomolecular spectroscopy</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kudich, A.V</au><au>Bataev, V.A</au><au>Abramenkov, A.V</au><au>Godunov, I.A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum–chemical study of the structure of the acetyl fluoride molecule in the ground and lowest excited singlet and triplet electronic states</atitle><jtitle>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</jtitle><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><date>2004-07-01</date><risdate>2004</risdate><volume>60</volume><issue>8</issue><spage>1995</spage><epage>2003</epage><pages>1995-2003</pages><issn>1386-1425</issn><abstract>The structure of the conformationally flexible acetyl fluoride molecule (CH
3CFO and CD
3CFO) in the ground (S
0) and lowest excited triplet (T
1) and singlet (S
1) electronic states was calculated by different quantum–chemical methods (RHF, UHF, MP2, CASSCF). The equilibrium geometric parameters and harmonic vibrational frequencies of the molecules in these electronic states were estimated. The calculations demonstrated that the electronic excitation causes considerable conformational changes involving the rotation of the CH
3(CD
3) top and a substantial deviation of the CCFO carbonyl fragment from planarity. For large-amplitude vibrations, namely, for the torsional vibration in the S
0 state and the torsional and inversion (nonplanar carbonyl fragment) vibrations in the T
1 and S
1 states, the quantum–mechanical problems were solved in one-dimensional (1D) and two-dimensional (2D) approximations. The results of calculations are in good agreement with experimental data.</abstract><cop>England</cop><pub>Elsevier B.V</pub><pmid>15248978</pmid><doi>10.1016/j.saa.2003.10.017</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1386-1425 |
| ispartof | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-07, Vol.60 (8), p.1995-2003 |
| issn | 1386-1425 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_66706120 |
| source | MEDLINE; Elsevier ScienceDirect Journals |
| subjects | Acetaldehyde - analogs & derivatives Acetaldehyde - chemistry CASSCF CD 3CFO CH 3CFO Deuterium Electrochemistry Excited states Hydrocarbons, Fluorinated - chemistry Molecular Structure Nonrigid molecules Quantum Theory Spectrum Analysis, Raman Thermodynamics |
| title | Quantum–chemical study of the structure of the acetyl fluoride molecule in the ground and lowest excited singlet and triplet electronic states |
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