Theoretical Investigation of 6-(3,3,4,4,4-Pentafluoro-2-Hydroxy-1-Butenyl)-2,4-Dimethoxy-Pyrimidine Molecule

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dc.contributor.authorPir, Hacer
dc.contributor.authorGunay, Nergin
dc.contributor.authorAvci, Davut
dc.contributor.authorTamer, Omer
dc.contributor.authorTarcan, Erdogan
dc.contributor.authorAtalay, Yusuf
dc.date.accessioned2024-03-13T10:30:53Z
dc.date.available2024-03-13T10:30:53Z
dc.date.issued2014
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractIn this paper, we report a theoretical study on conformational, natural bond orbital (NBO) and nonlinear optical (NLO) analysis, molecular geometry, vibrational frequencies, H-1 and C-13 NMRchemical shifts values of the title molecule in the ground state calculated with the help of Density Functional Theory (DFT-B3LYP/6-311++G(d,p)) and Hartree-Fock (HF/6-311++G(d,p)) methods. In this study, conformational analysis has been calculated using Hartree-Fock (HF) at 6-31G level for the title molecule. The existence of intramolecular hydrogen bonding interactions, and various molecular parameters has been investigated by means of the natural bonding orbital (NBO) analysis. The optimized geometric parameters, vibrational frequencies, H-1 and C-13 NMR chemical shifts values are compared with experimental values of the investigated molecule. To understand this phenomenon in the context of molecular orbital picture, we examined the highest occupied molecule energy level (E-HOMO), the lowest unoccupied molecule energy level (E-LUMO), the energy difference (Delta E) between E-HOMO and E-LUMO, electronegativity (X), hardness (eta) and softness (S) calculated by HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. It has also been calculated thermodynamic parameters, molecular surfaces, Mulliken charges and atomic polar tensor-based charges of the investigated molecule. Finally, the calculated results were applied to simulate infrared and NMR spectra of the investigated molecules which showed good agreement with experimental ones.en_US
dc.identifier.doi10.1007/s13369-014-1131-6
dc.identifier.endpage5814en_US
dc.identifier.issn2193-567X
dc.identifier.issn2191-4281
dc.identifier.issue7en_US
dc.identifier.scopus2-s2.0-84904198324en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage5799en_US
dc.identifier.urihttps://doi.org/10.1007/s13369-014-1131-6
dc.identifier.urihttps://hdl.handle.net/20.500.12662/3590
dc.identifier.volume39en_US
dc.identifier.wosWOS:000339807100048en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer Heidelbergen_US
dc.relation.ispartofArabian Journal For Science And Engineeringen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectC-6 fluoroalkylated pyridineen_US
dc.subjectPotential energy scanen_US
dc.subjectNatural bonding orbital analysisen_US
dc.subjectNonlinear optical propertiesen_US
dc.subjectHF and DFT calculationsen_US
dc.titleTheoretical Investigation of 6-(3,3,4,4,4-Pentafluoro-2-Hydroxy-1-Butenyl)-2,4-Dimethoxy-Pyrimidine Moleculeen_US
dc.typeArticleen_US

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