title: Synthesis, crystal structure and ab initio/DFT calculations of a derivative of dithiophosphonates.
abstract: The compound 2 has been synthesized from the reaction of 2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide and (R)-1-[3,5-Bis(trifloromethyl)phenyl]ethanol in toluene. The obtained crude dithiophosphonic acid 1 has been treated with the excess of N(C2H5)3 to give rise to 2, [(+HN(C2H5)3][O-CH3CH-C6H3(CF3)2)(CH3OC6H4)PS2(-)]. The compound 2 has been characterized by using the spectroscopic methods such as IR, (1)H, (13)C, (31)P NMR and structural analysing method such as X-ray crystallography. It crystallizes in the orthorhombic system, whose space group is P212121. It consists of a dithiophosphonate bridged methoxyphenyl and bis(triflorophenylethyl) groups and a triethylammonium moiety linked by N-H⋯S and C-H⋯F hydrogen bonds. In the crystal structure, the C17H14F6O2PS2 molecule is elongated along the b-axis and stacked along the a-axis. The triethylammonium, N(CH2CH3)3, molecule fill in the cavities between the C17H14F6O2PS2 molecule. Moreover, ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) calculations with the basis set of 6-31G(d) are also carried out to determine the molecular structural properties and to calculate FT-IR and NMR spectrum of the compound 2. The experimental results and theoretical calculations have been compared, and they are found to be in good agreement.
authors: Department of Chemistry, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors: M
authors: M
authors: Karakus
authors: Department of Chemistry, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors: S
authors: S
authors: Solak
authors: Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.
authors: T
authors: T
authors: Hökelek
authors: Department of Chemistry, Faculty of Science, Anadolu University, 26470 Eskisehir, Turkey.
authors: H
authors: H
authors: Dal
authors: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors: A
authors: A
authors: Bayrakdar
authors: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors: S
authors: S
authors: Özdemir Kart
authors: Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, 45400 Turgutlu, Manisa, Turkey.
authors: M
authors: M
authors: Karabacak
authors: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey. Electronic address: hkart@pau.edu.tr.
authors: H H
authors: HH
authors: Kart
mesh_terms: D018360:Crystallography, X-Ray; D000431:Ethanol / Q000737:chemistry; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009946:Organothiophosphorus Compounds / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D009946:Organothiophosphorus Compounds; D000431:Ethanol; C029887:2,4-bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide
keywords: Dithiophosphonate; FT-IR; HF and DFT; NMR; X-ray