The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole

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dc.contributor.authorSukhikh, T.S.
dc.contributor.authorKomarov, V.Yu.
dc.contributor.authorKonchenko, S.N.
dc.contributor.authorBenassi, E.
dc.creatorT.S., Sukhikh
dc.date.accessioned2017-12-21T03:48:23Z
dc.date.available2017-12-21T03:48:23Z
dc.date.issued2018-01-08
dc.description.abstractAbstract 4-Amino-2,1,3-benzothiadiazole (L) and its model complexes with Cu+, Zn2+, Ag+ and Cd2+ have been computationally investigated in order to reveal the origins of coordination preferences of this multidentate ligand. The computational description is consistent with the analysis of experimental crystal structures of the coordination compounds described earlier and of two new complexes viz. [ZnL(H2O)Cl2] and [CdL2(H2O)2(NO3)2]. Possible coordination types of L are discussed by means of rotational hindrance of NH2 group, relative thermodynamic stability of the complexes and intramolecular interaction analysis. On the basis of our findings, molecular structure – spectral properties relationships of the complexes are revealed. The results obtained for L are compared with those obtained for 8-aminoquinoline, which is structurally similar to L and is known to form a number of metal complexes.en_US
dc.identifierDOI:10.1016/j.poly.2017.09.048
dc.identifier.citationT.S. Sukhikh, V.Yu. Komarov, S.N. Konchenko, E. Benassi, The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole, In Polyhedron, Volume 139, 2018, Pages 33-43en_US
dc.identifier.issn02775387
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0277538717306356
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/2984
dc.language.isoenen_US
dc.publisherPolyhedronen_US
dc.relation.ispartofPolyhedron
dc.rights.license© 2017 Elsevier Ltd. All rights reserved.
dc.subjectCoordination compounden_US
dc.subjectQuantum chemical calculationsen_US
dc.subjectCrystal structureen_US
dc.subjectNoncovalent interactionen_US
dc.subjectAbsorption and emission spectraen_US
dc.titleThe hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazoleen_US
dc.typeArticleen_US
elsevier.aggregationtypeJournal
elsevier.coverdate2018-01-08
elsevier.coverdisplaydate8 January 2018
elsevier.endingpage43
elsevier.identifier.doi10.1016/j.poly.2017.09.048
elsevier.identifier.eid1-s2.0-S0277538717306356
elsevier.identifier.piiS0277-5387(17)30635-6
elsevier.identifier.scopusid85031908589
elsevier.openaccess0
elsevier.openaccessarticlefalse
elsevier.openarchivearticlefalse
elsevier.startingpage33
elsevier.teaser4-Amino-2,1,3-benzothiadiazole (L) and its model complexes with Cu+, Zn2+, Ag+ and Cd2+ have been computationally investigated in order to reveal the origins of coordination preferences of this multidentate...
elsevier.volume139
workflow.import.sourcescience

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