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dc.creatorFrancuski, Bojana M
dc.creatorNovakovic, Sladjana B
dc.creatorOstojić, Bojana
dc.creatorFrancuski, Djordje D
dc.creatorBogdanović, Goran A.
dc.date.accessioned2019-01-30T17:43:29Z
dc.date.available2019-01-30T17:43:29Z
dc.date.issued2015
dc.identifier.issn2210-271X
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/1621
dc.description.abstractTheoretical charge density analysis of the thioureido based compound 4-methyl-3-thiosemicarbazide (MeTSC) is used in this study with the aim to provide additional insight into electronic features of the thioureido sulfur acceptor and the corresponding D-H...S hydrogen bonding (D=N, C). The present work is motivated by our earlier experimental charge density study on the same compound that pointed out to a great flexibility of the thioureido S acceptor and its ability to adjust the lone pair electron density to the donor groups in simultaneous hydrogen bonding. Through the additional theoretical approach we were able to single out different fragments of MeTSC crystal and to carefully follow the changes in electron density properties of the S acceptors belonging to: isolated MeTSC monomers (i.e. two crystallographically independent molecules), eight D-H...S bonded dimers and MeTSC molecules placed in full crystal environment, where each S atom engages in four hydrogen bonds. Deformation density of the sulfur's lone electron pair, topological properties of D-H...S interactions and electrostatic potential are here examined in order to comprehend the mutual influence and potential cooperative effects of the four simultaneously formed interactions to each of the S acceptors. The hydrogen bonding involving thioureido S acceptor is also investigated in terms of the energetic properties of the eight real MeTSC dimers existing in the crystal structure, and additional systems MeTSC/MeOH and acetone/MeOH. The latter systems are designed with the purpose of direct comparison and ranking of interactions involving thioureido S to those involving more conventional, carbonyl O acceptor. Energetic features were thoroughly studied through electrostatic interactions energies (XD2006), cohesive energies (CRYSTAL09) and ab initio approach employing the coupled-cluster single S and doubles augmented by a perturbational correction for connected triple excitations (CCSD(T)) method.en
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172014/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceComputational and Theoretical Chemistry
dc.subjectTheoretical charge density analysisen
dc.subjectHydrogen bondingen
dc.subjectThioureido sulfur acceptoren
dc.subjectCohesive energiesen
dc.subjectCCSD(T) methoden
dc.titleElectronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density studyen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractБогдановиц, Горан A; Остојић, Бојана; Француски, Бојана М; Новаковиц, Сладјана Б; Француски, Дјордје Д;
dc.citation.volume1067
dc.citation.spage93
dc.citation.epage102
dc.citation.other1067: 93-102
dc.citation.rankM23
dc.identifier.doi10.1016/j.comptc.2015.05.024
dc.identifier.scopus2-s2.0-84934938181
dc.identifier.wos000358469100012
dc.type.versionpublishedVersion


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