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dc.contributor.authorCastañeda, Raúl
dc.contributor.authorKhrustalev, Victor N.
dc.contributor.authorFonari, Alexandr
dc.contributor.authorBredas, Jean-Luc
dc.contributor.authorGetmanenko, Yulia A.
dc.contributor.authorTimofeeva, Tatiana V.
dc.date.accessioned2015-08-10T12:13:40Z
dc.date.available2015-08-10T12:13:40Z
dc.date.issued2015-08-01
dc.identifier.citationMixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2',3'-d]thiophene 2015 Journal of Molecular Structure
dc.identifier.issn00222860
dc.identifier.doi10.1016/j.molstruc.2015.07.053
dc.identifier.urihttp://hdl.handle.net/10754/565795
dc.description.abstractThe formation of the mixed-stack donor-acceptor complex of dithieno[3,2-b:2',3'-d]thiophene (1) and trimeric perfluoro-ortho-phenylene mercury (I) has been investigated under different conditions. Two solvatomorphs – mixed-stack complexes with a 1:1 donor-acceptor ratio and different solvent molecules in the solid state (dichloromethane (2) and dichloroethane (3)) have been obtained and characterized by experimental methods (FT-IR spectroscopy, differential thermogravimetric analysis, and X-ray crystallography) and quantum-chemical calculations at the density functional theory level. The differences in the solid state packing, thermal stability and potential charge-transfer properties of 2 and 3 are discussed.
dc.language.isoen
dc.publisherElsevier BV
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S0022286015301642
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Journal of Molecular Structure. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Structure, 1 August 2015. DOI: 10.1016/j.molstruc.2015.07.053
dc.subjectdithieno[3,2-b:2',3'-d]thiophene
dc.subjecttrimeric perfluoro-ortho-phenylene mercury
dc.subjectsecondary interactions
dc.subjectsolvatomorphism
dc.subjectX-ray diffraction
dc.subjectquantum chemistry
dc.titleMixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2',3'-d]thiophene
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Molecular Structure
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Chemistry & Biology, New Mexico Highlands University, 803 University Ave., Las Vegas, NM 87701, USA
dc.contributor.institutionPeoples’ Friendship University of Russia, 6 Miklukho-Maklay St., Moscow, 117198, Russian Federation
dc.contributor.institutionSchool of Chemistry & Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, 901 Atlantic Drive NW, Atlanta, GA 30332, USA
dc.contributor.institutionDepartment of Engineering Photonics, ITMO University, St. Petersburg 197101, Russia
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personBredas, Jean-Luc
dc.relation.issupplementedbyDOI:10.5517/cc13dg76
dc.relation.issupplementedbyDOI:10.5517/cc13dg87
dc.relation.issupplementedbyDOI:10.5517/cc13f11m
refterms.dateFOA2017-08-01T00:00:00Z
display.relations<b> Is Supplemented By:</b> <br/> <ul><li><i>[Dataset]</i> <br/> Castañeda, R., Khrustalev, V. N., Fonari, A., Bredas, J.-L., Getmanenko, Y. A., & Timofeeva, T. V. (2015). CCDC 1024867: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc13dg76. DOI: <a href="https://doi.org/10.5517/cc13dg76">10.5517/cc13dg76</a> HANDLE: <a href="http://hdl.handle.net/10754/624372">10754/624372</a></li><li><i>[Dataset]</i> <br/> Castañeda, R., Khrustalev, V. N., Fonari, A., Bredas, J.-L., Getmanenko, Y. A., & Timofeeva, T. V. (2015). CCDC 1024868: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc13dg87. DOI: <a href="https://doi.org/10.5517/cc13dg87">10.5517/cc13dg87</a> HANDLE: <a href="http://hdl.handle.net/10754/624373">10754/624373</a></li><li><i>[Dataset]</i> <br/> Castañeda, R., Khrustalev, V. N., Fonari, A., Bredas, J.-L., Getmanenko, Y. A., & Timofeeva, T. V. (2015). CCDC 1025419: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc13f11m. DOI: <a href="https://doi.org/10.5517/cc13f11m">10.5517/cc13f11m</a> HANDLE: <a href="http://hdl.handle.net/10754/624374">10754/624374</a></li></ul>
dc.date.published-online2015-08-01
dc.date.published-print2015-11


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