Molecular and Crystal Structure, Spectroscopic Properties of N-[4-(3- Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-N'-(1H-Pyrrol-2-Ylmethylene)- Hydrazine by Experimental Method and Quantum Chemical Calculation

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dc.authorid0000-0002-9447-3065en_US
dc.contributor.authorYüksektepe, Çiğdem
dc.contributor.authorSaraçoğlu, Hanife
dc.contributor.authorÇalışkan, Nezihe
dc.contributor.authorİbrahim, Yılmaz
dc.contributor.authorAlaaddin, Çukurovalı
dc.date.accessioned2014-10-30T06:59:00Z
dc.date.available2014-10-30T06:59:00Z
dc.date.issued2010
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Kimya Bölümüen_US
dc.description.abstractA new compound (C19H20N4S) has been synthesized and characterized by 1H nuclear magnetic resonance (NMR), 13C NMR, infrared (IR) and ultraviolet (UV)-visible spectroscopy, elemental analysis, and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P-1. The crystal structure is stabilized by N–H. . .N intermolecular hydrogen bonding. The optimized molecular geometry, vibrational frequencies, atomic charge distribution, and total energies of the title compound in the ground state have been calculated by using an ab initio method. A density functional theory (B3LYP) method with basis sets 6-311G (d, p) and 6-31G (d, p) was used in the calculations. Calculated frequencies and geometrical parameters are in good agreement with the corresponding experimental data. UV-Vis absorption spectra of the compound have been ascribed to their corresponding molecular structure and electrons orbital transitions. In addition, molecular electrostatic potential and thermodynamic parameters of the title compound were determined by the theoretical methods.en_US
dc.identifier.citationYüksektepe, Çiğdem,İbrahim, Yılmaz...(ve ark.)"Molecular and Crystal Structure, Spectroscopic Properties of N-[4-(3-Methyl-3-Phenyl-Cyclobutyl)- Thiazol-2-yl]-N'-(1H-Pyrrol-2-Ylmethylene)-Hydrazine by Experimental Method and Quantum Chemical Calculation", Molecular Crystals and Liquid Crystals, 533: 1, 126-140 s.,2010.en_US
dc.identifier.doi10.1080/15421406.2010.504655
dc.identifier.endpage140en_US
dc.identifier.issn15421406
dc.identifier.issue533en_US
dc.identifier.scopus2-s2.0-78650369758
dc.identifier.scopusqualityQ4
dc.identifier.startpage126en_US
dc.identifier.urihttps://dx.doi.org/10.1080/15421406.2010.504655
dc.identifier.urihttps://hdl.handle.net/11492/947
dc.identifier.wosWOS:000285349800012
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorYılmaz, İbrahim
dc.language.isoen
dc.publisherTaylor & Francisen_US
dc.relation.journalMolecular Crystals and Liquid Crystalsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCrystal structureen_US
dc.subjectHydrazoneen_US
dc.subjectGuantum Chemical calculationen_US
dc.subjectThiazoleen_US
dc.titleMolecular and Crystal Structure, Spectroscopic Properties of N-[4-(3- Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-N'-(1H-Pyrrol-2-Ylmethylene)- Hydrazine by Experimental Method and Quantum Chemical Calculationen_US
dc.typeArticle

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