Mixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2',3'-d]thiophene

Handle URI:
http://hdl.handle.net/10754/565795
Title:
Mixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2',3'-d]thiophene
Authors:
Castañeda, Raúl; Khrustalev, Victor N.; Fonari, Alexandr; Bredas, Jean-Luc ( 0000-0001-7278-4471 ) ; Getmanenko, Yulia A.; Timofeeva, Tatiana V.
Abstract:
The 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)
Citation:
Mixed-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
Publisher:
Elsevier BV
Journal:
Journal of Molecular Structure
Issue Date:
1-Aug-2015
DOI:
10.1016/j.molstruc.2015.07.053
Type:
Article
ISSN:
00222860
Is Supplemented By:
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:10.5517/cc13dg76; HANDLE:http://hdl.handle.net/10754/624372; 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:10.5517/cc13dg87; HANDLE:http://hdl.handle.net/10754/624373; 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:10.5517/cc13f11m; HANDLE:http://hdl.handle.net/10754/624374
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S0022286015301642
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorCastañeda, Raúlen
dc.contributor.authorKhrustalev, Victor N.en
dc.contributor.authorFonari, Alexandren
dc.contributor.authorBredas, Jean-Lucen
dc.contributor.authorGetmanenko, Yulia A.en
dc.contributor.authorTimofeeva, Tatiana V.en
dc.date.accessioned2015-08-10T12:13:40Zen
dc.date.available2015-08-10T12:13:40Zen
dc.date.issued2015-08-01en
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 Structureen
dc.identifier.issn00222860en
dc.identifier.doi10.1016/j.molstruc.2015.07.053en
dc.identifier.urihttp://hdl.handle.net/10754/565795en
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.en
dc.language.isoenen
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S0022286015301642en
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.2015.07.053en
dc.subjectdithieno[3,2-b:2',3'-d]thiopheneen
dc.subjecttrimeric perfluoro-ortho-phenylene mercuryen
dc.subjectsecondary interactionsen
dc.subjectsolvatomorphismen
dc.subjectX-ray diffractionen
dc.subjectquantum chemistryen
dc.titleMixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2',3'-d]thiopheneen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalJournal of Molecular Structureen
dc.eprint.versionPost-printen
dc.contributor.institutionDepartment of Chemistry & Biology, New Mexico Highlands University, 803 University Ave., Las Vegas, NM 87701, USAen
dc.contributor.institutionPeoples’ Friendship University of Russia, 6 Miklukho-Maklay St., Moscow, 117198, Russian Federationen
dc.contributor.institutionSchool of Chemistry & Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, 901 Atlantic Drive NW, Atlanta, GA 30332, USAen
dc.contributor.institutionDepartment of Engineering Photonics, ITMO University, St. Petersburg 197101, Russiaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorBredas, Jean-Lucen
dc.relation.isSupplementedByCastañeda, 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/cc13dg76en
dc.relation.isSupplementedByDOI:10.5517/cc13dg76en
dc.relation.isSupplementedByHANDLE:http://hdl.handle.net/10754/624372en
dc.relation.isSupplementedByCastañeda, 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/cc13dg87en
dc.relation.isSupplementedByDOI:10.5517/cc13dg87en
dc.relation.isSupplementedByHANDLE:http://hdl.handle.net/10754/624373en
dc.relation.isSupplementedByCastañeda, 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/cc13f11men
dc.relation.isSupplementedByDOI:10.5517/cc13f11men
dc.relation.isSupplementedByHANDLE:http://hdl.handle.net/10754/624374en
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