title: Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole.
abstract: In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, (1)H NMR, (13)C-APT and LC-MS spectroscopy techniques. The FT-IR, (1)H NMR and (13)C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G(**), cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G(**) basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities.
authors.affiliation: Department of Physics, Gazi University, Besevler, 06500 Ankara, Turkey.
authors.forename: S
authors.initials: S
authors.lastname: Saglam
authors.affiliation: Department of Chemistry, Gazi University, Besevler, 06500 Ankara, Turkey.
authors.forename: A
authors.initials: A
authors.lastname: Disli
authors.affiliation: Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey.
authors.forename: Y
authors.initials: Y
authors.lastname: Erdogdu
authors.affiliation: Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 937, 50-950 Wroclaw 2, Poland. Electronic address: marchewka.mariusz578@gmail.com.
authors.forename: M K
authors.initials: MK
authors.lastname: Marchewka
authors.affiliation: Department of Physics, Vel Tech Dr. RR & Dr. SR Technical University, Chennai 600062, India.
authors.forename: N
authors.initials: N
authors.lastname: Kanagathara
authors.affiliation: Department of Chemistry, Gazi University, Besevler, 06500 Ankara, Turkey.
authors.forename: B
authors.initials: B
authors.lastname: Bay
authors.affiliation: Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey.
authors.forename: M T
authors.initials: MT
authors.lastname: Güllüoğlu
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013777:Tetrazoles / Q000138:chemical synthesis* / Q000737:chemistry*; D014732:Vibration
chemical_list: C000598817:5-(benzylthio)-1-cylopentyl-1H-tetrazole; D013777:Tetrazoles; C045574:1H-tetrazole
keywords: Alkyl tetrazole; Alkylation; Conformational analysis; DFT; Sulfur; Thiotetrazole