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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.creator DERELİ, ÖMER
dc.creator Naseer, Muhammad Moazzam
dc.creator Bahceli, Semiha
dc.creator Abbas, Asghar
dc.date 2015-09-01T00:00:00Z
dc.date.accessioned 2021-12-03T11:20:33Z
dc.date.available 2021-12-03T11:20:33Z
dc.identifier 3e80d4af-da18-4503-a842-02c5f1b74a32
dc.identifier 10.1007/s00706-015-1413-z
dc.identifier https://avesis.sdu.edu.tr/publication/details/3e80d4af-da18-4503-a842-02c5f1b74a32/oai
dc.identifier.uri http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/91076
dc.description In 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.
dc.language eng
dc.rights info:eu-repo/semantics/closedAccess
dc.title Quantum chemical investigations of a co-crystal of 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazine
dc.type info:eu-repo/semantics/article


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