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dc.contributor.authorMoilanen, Jani
dc.contributor.authorGanesamoorthy, Chelladurai
dc.contributor.authorBalakrishna, Maravanji
dc.contributor.authorTuononen, Heikki
dc.date.accessioned2015-11-25T11:45:51Z
dc.date.available2015-11-25T11:45:51Z
dc.date.issued2009
dc.identifier.citationMoilanen, J., Ganesamoorthy, C., Balakrishna, M., & Tuononen, H. (2009). Weak Interactions between Trivalent Pnictogen Centers: Computational Analysis of Bonding in Dimers X3E···EX3 (E = Pnictogen, X = Halogen). <i>Inorganic Chemistry</i>, <i>48</i>(14), 6740-6747. <a href="https://doi.org/10.1021/ic900635f" target="_blank">https://doi.org/10.1021/ic900635f</a>
dc.identifier.otherCONVID_19245041
dc.identifier.otherTUTKAID_38385
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/47822
dc.description.abstractThe nature of weak interactions in dimers X3E···EX3 (E = N−Bi, X = F−I) was investigated by wave function and density functional theory (DFT)-based methods. Out of the 20 systems studied, 10 are found to be bound at the CP-MP2 and LMP2 levels of theory. Detailed partition of the interaction energy into different components revealed that dispersion is the primary force holding the dimers together but there also exists an important ionic component whose contribution increases with increasing halogen size. As expected, standard density functionals fail to describe bonding in the studied systems. However, the performance of DFT methods can be easily improved via empirical dispersion correction though full agreement with high level ab initio results was not obtained. Total binding energies calculated at the SCS-MP2 and LCCSD(T) levels of theory yield an energy scale of 10−15 kJ mol−1 which is comparable to a weak hydrogen bond and demonstrates that E···E interactions, and P···P interactions in particular, can be considered relevant for determining supramolecular structure in the solid state. In addition to high-level energy estimates, results from detailed bonding analysis showed that group 13 dimetallenes are structural analogues of the studied dimers, and as such contain a slipped π-interaction which is antibonding in nature.
dc.language.isoeng
dc.publisherACS
dc.relation.ispartofseriesInorganic Chemistry
dc.subject.othertetrafosfaaniligandit
dc.subject.otherDFT
dc.subject.otherheikot vuorovaikutukset
dc.subject.othertetraphosphane ligands
dc.subject.otherweak interactions
dc.titleWeak Interactions between Trivalent Pnictogen Centers: Computational Analysis of Bonding in Dimers X3E···EX3 (E = Pnictogen, X = Halogen)
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201511203753
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2015-11-20T13:15:17Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange6740-6747
dc.relation.issn0020-1669
dc.relation.numberinseries14
dc.relation.volume48
dc.type.versionacceptedVersion
dc.rights.copyright© 2009 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1021/ic900635f


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