Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions
Abstract: Correlation effects on the change of 1J(CH) couplings in model systems I:NCH...H2O and II:CH4...H2O as a function of the H...O distance are discussed. RPA and SOPPA results follow a similar trend in system II. In system I RPA values decrease monotonously as the H...O distance decreases, wh...
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| Format: | Article |
| Language: | English |
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MDPI AG
2003-04-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | http://www.mdpi.com/1422-0067/4/4/203/ |
| _version_ | 1811270865184096256 |
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| author | Claudio N. Cavasotto Celia V. Vizioli Martin C. Ruiz de Azua Claudia G. Giribet |
| author_facet | Claudio N. Cavasotto Celia V. Vizioli Martin C. Ruiz de Azua Claudia G. Giribet |
| author_sort | Claudio N. Cavasotto |
| collection | DOAJ |
| description | Abstract: Correlation effects on the change of 1J(CH) couplings in model systems I:NCH...H2O and II:CH4...H2O as a function of the H...O distance are discussed. RPA and SOPPA results follow a similar trend in system II. In system I RPA values decrease monotonously as the H...O distance decreases, while SOPPA ones exhibit flat maximum near equilibrium. Such different behavior is ascribed to the À-transmitted component. Intermolecular couplings at the equilibrium geometry of I are analyzed by means of the CLOPPA approach. The larger absolute value of 2hJ(CO) compared to 1hJ(HO) is found to arise from contributions involving a vacant LMO localized in the C-H...O moiety. |
| first_indexed | 2024-04-12T22:09:41Z |
| format | Article |
| id | doaj.art-2cc63259511f4c9c8434fa05d8e7d7cd |
| institution | Directory Open Access Journal |
| issn | 1422-0067 |
| language | English |
| last_indexed | 2024-04-12T22:09:41Z |
| publishDate | 2003-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-2cc63259511f4c9c8434fa05d8e7d7cd2022-12-22T03:14:47ZengMDPI AGInternational Journal of Molecular Sciences1422-00672003-04-014420321710.3390/i4040203Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O InteractionsClaudio N. CavasottoCelia V. VizioliMartin C. Ruiz de AzuaClaudia G. GiribetAbstract: Correlation effects on the change of 1J(CH) couplings in model systems I:NCH...H2O and II:CH4...H2O as a function of the H...O distance are discussed. RPA and SOPPA results follow a similar trend in system II. In system I RPA values decrease monotonously as the H...O distance decreases, while SOPPA ones exhibit flat maximum near equilibrium. Such different behavior is ascribed to the À-transmitted component. Intermolecular couplings at the equilibrium geometry of I are analyzed by means of the CLOPPA approach. The larger absolute value of 2hJ(CO) compared to 1hJ(HO) is found to arise from contributions involving a vacant LMO localized in the C-H...O moiety.http://www.mdpi.com/1422-0067/4/4/203/C-H...O interactionsNMR couplingsCorrelation effectsIntermolecular couplingsLocalized molecular orbitals |
| spellingShingle | Claudio N. Cavasotto Celia V. Vizioli Martin C. Ruiz de Azua Claudia G. Giribet Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions International Journal of Molecular Sciences C-H...O interactions NMR couplings Correlation effects Intermolecular couplings Localized molecular orbitals |
| title | Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions |
| title_full | Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions |
| title_fullStr | Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions |
| title_full_unstemmed | Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions |
| title_short | Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions |
| title_sort | electronic mechanisms of intra and intermolecular j couplings in systems with c ha a·a a·a a·o interactions |
| topic | C-H...O interactions NMR couplings Correlation effects Intermolecular couplings Localized molecular orbitals |
| url | http://www.mdpi.com/1422-0067/4/4/203/ |
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