Synthesis, crystal structure and ab initio/DFT calculations of a derivative of dithiophosphonates

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dc.contributor.authorKarakus M.
dc.contributor.authorSolak S.
dc.contributor.authorHökelek T.
dc.contributor.authorDal H.
dc.contributor.authorBayrakdar A.
dc.contributor.authorÖzdemir Kart S.
dc.contributor.authorKarabacak M.
dc.contributor.authorKart H.H.
dc.date.accessioned2024-07-22T08:16:35Z
dc.date.available2024-07-22T08:16:35Z
dc.date.issued2014
dc.description.abstractThe 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.
dc.identifier.DOI-ID10.1016/j.saa.2013.11.094
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16866
dc.language.isoEnglish
dc.subjectCrystallography, X-Ray
dc.subjectEthanol
dc.subjectHydrogen Bonding
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectOrganothiophosphorus Compounds
dc.subjectQuantum Theory
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectHydrogen bonds
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectSpectroscopic analysis
dc.subjectSynthesis (chemical)
dc.subjectX ray crystallography
dc.subjectX rays
dc.subjectDithiophosphonate
dc.subjectFT-IR
dc.subjectHF and DFT
dc.subjectNMR
dc.subjectX-ray
dc.subject2,4 bis(4 methoxyphenyl) 1,3,2,4 dithiadiphosphetane 2,4 disulfide
dc.subject2,4-bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide
dc.subjectalcohol
dc.subjectdithiophosphonic acid
dc.subjectphosphorothioic acid derivative
dc.subjectAb initio method
dc.subjectDithiophosphonate
dc.subjectFT-IR
dc.subjectHartree-fock
dc.subjectHF and DFT
dc.subjectOrthorhombic systems
dc.subjectSpectroscopic method
dc.subjectTheoretical calculations
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectFT-IR
dc.subjectHF and DFT
dc.subjecthydrogen bond
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectX ray crystallography
dc.subjectX-ray
dc.subjectCalculations
dc.titleSynthesis, crystal structure and ab initio/DFT calculations of a derivative of dithiophosphonates
dc.typeArticle

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