Karakus M.Solak S.Hökelek T.Dal H.Bayrakdar A.Özdemir Kart S.Karabacak M.Kart H.H.2024-07-222024-07-22201413861425http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16866The 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(C 2H5)3 to give rise to 2, [(+HN( C2H5)3][(O-CH3CH-C6H 3(CF3)2)(CH3OC6H4)PS2-]. The compound 2 has been characterized by using the spectroscopic methods such as IR, 1H, 13C, 31P 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 NHâ̄S and CHâ̄F 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 C17H14F6O 2PS2 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. © 2013 Elsevier B.V. All rights reserved.EnglishCrystallography, X-RayEthanolHydrogen BondingMagnetic Resonance SpectroscopyModels, MolecularOrganothiophosphorus CompoundsQuantum TheorySpectroscopy, Fourier Transform InfraredHydrogen bondsMoleculesNuclear magnetic resonanceNuclear magnetic resonance spectroscopyQuantum chemistrySpectroscopic analysisSynthesis (chemical)X ray crystallographyX raysDithiophosphonateFT-IRHF and DFTNMRX-ray2,4 bis(4 methoxyphenyl) 1,3,2,4 dithiadiphosphetane 2,4 disulfide2,4-bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfidealcoholdithiophosphonic acidphosphorothioic acid derivativeAb initio methodDithiophosphonateFT-IRHartree-fockHF and DFTOrthorhombic systemsSpectroscopic methodTheoretical calculationsarticlechemical structurechemistryFT-IRHF and DFThydrogen bondinfrared spectroscopynuclear magnetic resonancenuclear magnetic resonance spectroscopyquantum theoryX ray crystallographyX-rayCalculationsArticle10.1016/j.saa.2013.11.094