Quantum chemical investigations of a co-crystal of 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazine

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dc.contributor.authorDereli, Omer
dc.contributor.authorBahceli, Semiha
dc.contributor.authorAbbas, Asghar
dc.contributor.authorNaseer, Muhammad Moazzam
dc.date.accessioned2024-02-23T13:55:52Z
dc.date.available2024-02-23T13:55:52Z
dc.date.issued2015
dc.departmentNEÜen_US
dc.description.abstractIn the present study, quantum chemical investigations were carried out on our previously reported co-crystal based on 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazine, which showed CH center dot center dot center dot pi and pi center dot center dot center dot pi interactions driven layer-by-layer self-assembly of hydrogen-bonded hexagonal blocks in the solid state. Using the DFT/B3LYP calculation method with 6-311++G(d,p) basis set in the ground state, the optimized molecular geometric parameters, conformational analysis, vibrational wavenumbers and their assignments, the HOMO-LUMO analysis, molecular electrostatic potential, thermodynamic properties, and atomic charges were calculated to understand various structural features that are playing an important role in its packing. Furthermore, the simulated infrared and Raman spectra of the co-crystal are plotted using the calculated results. The calculated results are in a good agreement with experimental data. The study with constructive propositions may be helpful in understanding complex self-assembled systems and in the construction of similar molecular self-assemblies.en_US
dc.identifier.doi10.1007/s00706-015-1413-z
dc.identifier.endpage1484en_US
dc.identifier.issn0026-9247
dc.identifier.issn1434-4475
dc.identifier.issue9en_US
dc.identifier.scopus2-s2.0-84938738481en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1473en_US
dc.identifier.urihttps://doi.org/10.1007/s00706-015-1413-z
dc.identifier.urihttps://hdl.handle.net/20.500.12452/10995
dc.identifier.volume146en_US
dc.identifier.wosWOS:000359272500012en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer Wienen_US
dc.relation.ispartofMonatshefte Fur Chemieen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCo-Crystalen_US
dc.subjectSupramolecular Chemistryen_US
dc.subjectSelf-Assemblyen_US
dc.subjectQuantum Chemical Calculationsen_US
dc.subjectDensity Functional Theoryen_US
dc.titleQuantum chemical investigations of a co-crystal of 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazineen_US
dc.typeArticleen_US

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