Investigation of the Ground-State Complex Formation Between Pyrene, Cyanopyrene and Amines by Semiempirical AM1 Method

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dc.contributor.authorAcar, Nursel
dc.date.accessioned2019-10-27T21:25:00Z
dc.date.available2019-10-27T21:25:00Z
dc.date.issued2011
dc.departmentEge Üniversitesien_US
dc.description.abstractThe aim of the present study is to investigate the intermolecular ground-state complex formation between pyrene (Py), cyanopyrene (CNPy) and amines. Seven different amines have been selected with different but related properties: aliphatic diamines N,N,N',N'-tetramethylethylenediamine (TMED), N,N,N',N'-tetramethy1-1,3-propanediamine (TMPD), N,N,N,N'-tetramethy1-1,4-butanediamine (TMBD); aliphatic cyclic amines 1-azabicyclo-[2.2.2]-octane (ABCO), 1,4-diazabicyclo-[2.2.2]-octane (DABCO) (diamine); dimethyl aniline (DMA) and diethyl aniline (DEA). The complex formation has been investigated by using the AM1 semiempirical method implemented in VAMP module of Accelrys Materials Studio. Heat of formation values, ionization potentials and dipole moments of the studied structures have been calculated for fully optimized structures. Our results have shown that pyrene cannot form amine complexes in the ground state whereas cyanopyrene may form ground-state complexes with the studied aromatic amines dimethyl aniline and diethylaniline. The results have been discussed further in terms of the stability of the investigated systems based on the computed data.en_US
dc.description.sponsorshipTUBITAKTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [104T351]; EBILTEMEge University [2006-BIL-029]en_US
dc.description.sponsorshipThis work is supported by TUBITAK (Project No: 104T351) and EBILTEM (Project No: 2006-BIL-029).en_US
dc.identifier.endpage601en_US
dc.identifier.issn0970-7077
dc.identifier.issn0970-7077en_US
dc.identifier.issue2en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage597en_US
dc.identifier.urihttps://hdl.handle.net/11454/44724
dc.identifier.volume23en_US
dc.identifier.wosWOS:000285267400030en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAsian Journal Of Chemistryen_US
dc.relation.ispartofAsian Journal of Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrocarbonen_US
dc.subjectAmineen_US
dc.subjectIntermolecular ground-state complexen_US
dc.subjectSemiempirical methoden_US
dc.subjectAM1en_US
dc.titleInvestigation of the Ground-State Complex Formation Between Pyrene, Cyanopyrene and Amines by Semiempirical AM1 Methoden_US
dc.typeArticleen_US

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