Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/6898
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dc.contributor.authorBanerjee, Debi-
dc.contributor.authorGhosh, Anirban-
dc.contributor.authorChattopadhyay, Sudip-
dc.contributor.authorGhosh, Pradipta-
dc.contributor.authorChaudhuri, R. K-
dc.date.accessioned2020-11-11T01:43:15Z-
dc.date.available2020-11-11T01:43:15Z-
dc.date.issued2014-12-
dc.identifier.citationMolecular Physics, Vol. 112, No. 24, pp. 3206-3224en_US
dc.identifier.issn1362-3028-
dc.identifier.urihttp://prints.iiap.res.in/handle/2248/6898-
dc.descriptionRestricted Access © Taylor and Francis http://dx.doi.org/10.1080/00268976.2014.938710en_US
dc.description.abstractThe relative stabilities of cis- and trans- isomers of 1,2-difluoroethylene and 1,2 difluorodiazene have been studied via the state-specific multireference coupled cluster (SS-MRCC) method and its perturbative counterpart through the computation of the optimised structures and corresponding energies. Despite the existence of several cis-destabilising mechanisms, present calculations reveal the energetic preference of the cis- isomer (the cis-effect) for the systems considered here. Differences in structural parameters and vibrational frequencies among cis- and trans- isomers have been discussed. Very good agreement of our estimates has been found with the benchmark theoretical and experimental results. The SS-MRCC methods produce a smooth and consistent behaviour across the entire torsional surface for the cis–trans isomerisation indicating that the method has sufficient flexibility to model large changes in electronic structure that accompany chemical changes.en_US
dc.language.isoenen_US
dc.publisherTaylor & Francisen_US
dc.subject1,2-Difluoroethyleneen_US
dc.subject1,2-Difluorodiazeneen_US
dc.subjectCoupled Cluster Calculationsen_US
dc.subjectOptimised Structures and Energiesen_US
dc.subjectCis–trans energy differencesen_US
dc.subjectVibrational frequenciesen_US
dc.titleRevisiting the ‘cis-effect’ in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methodsen_US
dc.typeArticleen_US
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