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dc.contributor.authorTuononen, Heikki
dc.contributor.authorSuontamo, Reijo
dc.contributor.authorValkonen, Jussi
dc.contributor.authorLaitinen, Risto S.
dc.contributor.authorChivers, Tristram
dc.date.accessioned2015-11-19T12:36:11Z
dc.date.available2015-11-19T12:36:11Z
dc.date.issued2005
dc.identifier.citationTuononen, H., Suontamo, R., Valkonen, J., Laitinen, R. S., & Chivers, T. (2005). Electronic Structures and Molecular Properties of Chalcogen Nitrides Se2N2 and SeSN2. <i>Journal of Physical Chemistry A</i>, <i>109</i>(28), 6309-6317. <a href="https://doi.org/10.1021/jp052502a" target="_blank">https://doi.org/10.1021/jp052502a</a>
dc.identifier.otherCONVID_15378999
dc.identifier.otherTUTKAID_16886
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/47751
dc.description.abstractThe electronic structures and molecular properties of S2N2 as well as the currently unknown chalcogen nitrides Se2N2 and SeSN2 have been studied using various ab initio and density functional methods. All molecules share a qualitatively similar electronic structure and can be primarily described as 2π-electron aromatics having minor singlet diradical character of 6−8% that can be attributed solely to the nitrogen atoms. This diradical character is manifested in the prediction of their molecular properties, in which coupled cluster and multiconfigurational approaches, as well as density functional methods, show the best performance. The conventional ab initio methods RHF and MP2 completely fail to describe these systems. Predictions for the vibrational frequencies, IR intensities, Raman activities, and 14N, 15N, and 77Se chemical shifts, as well as singlet excitation energies of Se2N2 and SeSN2, have been made. The computed high-level spectroscopic data will be of considerable value in future efforts aimed at the preparation of the conducting polymers (SeN)x and (SeNSN)x.
dc.language.isoeng
dc.publisherACS
dc.relation.ispartofseriesJournal of Physical Chemistry A
dc.subject.otherE2N2
dc.subject.othersingletti diradikaali
dc.subject.othersinglet diradical
dc.titleElectronic Structures and Molecular Properties of Chalcogen Nitrides Se2N2 and SeSN2
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201511183699
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.updated2015-11-18T10:15:09Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange6309-6317
dc.relation.issn1089-5639
dc.relation.numberinseries28
dc.relation.volume109
dc.type.versionacceptedVersion
dc.rights.copyright© 2005 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/jp052502a


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