Accurate prediction of norbornadiene cycle enthalpies by DLPNO-CCSD(T1 )/CBS method
© 2020 Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 41(2020), 27 vom: 15. Okt., Seite 2352-2364 |
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| Auteur principal: | |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2020
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article DLPNO-CCSD(T)/CBS adamantane enthalpy of formation norbornadiene cycle |
| Résumé: | © 2020 Wiley Periodicals LLC. The DLPNO-CCSD(T1 )/CBS method combined with simple reactions containing small reference species leads to an improvement in the accuracy of theoretically evaluated enthalpies of formation of medium-sized polyalicyclic hydrocarbons when compared with the widely used composite approach. The efficiency of the DLPNO-CCSD(T1 )/CBS method is most vividly demonstrated by comparing with the results of G4 calculations for adamantane. The most important factor in choosing appropriate working reaction is the same number of species on both sides of the equation. Among these reactions, the reactions with small enthalpy change usually provide a better cancellation of errors. The DLPNO-CCSD(T1 )/CBS method was used to calculate the enthalpies of formation of compounds belonging to the norbornadiene cycle (norbornadiene, quadricyclane, norbornene, nortricyclane, and norbornane). The most reliable experimental enthalpies of formation are recommended for these compounds by comparing calculated values with conflicting experimental data |
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| Description: | Date Revised 27.08.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26394 |