Ab initio/DFT calculations of butyl ammonium salt of O,O′-dibornyl dithiophosphate

Kart, H.H.; Kart, S. Özdemir; Karakuş, Mehmet; Kurt, Mustafa

doi:10.1016/j.saa.2014.03.076

Cited by 15 publications

(5 citation statements)

References 34 publications

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“…They are performed by spectroelectrochemistry which polymer switch between its neutral form and doped states with a change in transmittance at a fixed wavelength. During the experiment, maximum contrast values were found at 435 and 700 nm for P (2). At these wavelengths, a polymer which has reduction and oxidation potential between −0.5 and +1.2 V potential is given 5 s in solution without monomer.…”

Section: Electrochromic Switchingmentioning

confidence: 99%

“…[1] Dithiophosphonate derivatives have played a significant role in agricultural, medicinal, and technological areas. [2] For instance, Zn(II)-dialkyldithiophosphates have been utilized as anti-wear additive in engine oil. [3] Many dithiophosphonates and their complexes were prepared previously and some of them have been synthesized in our laboratory.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis of new ferrocenyldithiophosphonate derivatives: electrochemical, electrochromic, and optical properties

Ayrancı

Ocal

et al. 2016

Designed Monomers and Polymers

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In this study, three ferrocenyl dithiophosphonate derivatives were synthesized and characterized by elemental analyses, IR, and NMR ( 1 H-, 31 P-) spectroscopy. Electroactivities of synthesized molecules were determined by cyclic voltammetry experiments. It was shown that all molecules were electroactive and only one of them that contained conjugated structure could polymerized by electrochemical experiments. Characterization of electrosynthesized metallopolymer was realized and electrochromic and spectroelectrochemical properties were investigated. The onset energy for the π-π * transition (electronic band gap), HOMO, and LUMO energy levels were calculated as 2.31, −4.44, and 2.13 eV, respectively. Switching time and optical contrast values of metallopolymer were found as 1.5 s and 41% at 435 nm, respectively, whereas these values were found as 2.5 s and 40%, respectively, at 700 nm.

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Section: Electrochromic Switchingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synthesis of new ferrocenyldithiophosphonate derivatives: electrochemical, electrochromic, and optical properties

Ayrancı

Ocal

et al. 2016

Designed Monomers and Polymers

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“…26 The * For correspondence literature survey reveals only a few reports of theoretical calculations on the structural and vibrational properties of dithiophosphates. 27,28 To the best of our knowledge, reports on theoretical calculations of ditolyl/ diphenyldithiophosphates have not been described so far. In order to comprehend and understand the experimental studies and to provide better insight into molecular parameters and vibrational spectra of the compounds, a comparison of computed structural and spectroscopic data with the previously reported experimental (crystallographic and spectroscopic) results has been investigated for the title compounds.…”

Section: Introductionmentioning

confidence: 99%

Triethylammonium salt of dimethyl diphenyldithiophosphates: Single crystal X-ray and DFT analysis

et al. 2016

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The present work demonstrates the single crystal X-ray and DFT analysis of [{(2,4-CH 3) 2 C 6 H 3 O} 2 PS 2 HNEt 3 ] (1) and [{(3,4-CH 3) 2 C 6 H 3 O} 2 PS 2 HNEt 3 ] (2) along with computational analysis of [{(3,5-CH 3) 2 C 6 H 3 O} 2 PS 2 HNEt 3 ] (3) by using density functional theory (DFT) in its hybrid form B3LYP method. Compounds 1 and 2 crystallize in the orthorhombic space group Pbca and triclinic space group P 1, respectively and their X-ray analysis reveals that phosphorus atom is coordinated to the two S and two O atoms to form tetrahedral geometry. The structure is stabilized by cation-anion N-H• • • S hydrogen bonded interactions. The structural parameters, vibrational bands and energy gaps of frontier orbitals (HOMO-LUMO) have been calculated. The calculated geometric and spectral results matched the experimental data with good agreement. Theoretically calculated frontier molecular orbitals (HOMO-LUMO) and their energies suggest that charge transfer occurs within the compounds.

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“…Some chemical and physical properties of the chemical compounds and materials are extensively investigated due to ab initio calculations based on the quantum mechanics [12]. DFT is the most widely used for "ab initio"…”

Section: Introductionmentioning

confidence: 99%

“…To estimate the structural properties of the compounds, ab initio methods such as DFT in the computational chemistry are significant tools. Some chemical and physical properties of the chemical compounds and materials are extensively investigated due to ab initio calculations based on the quantum mechanics [12]. DFT is the most widely used for "ab initio" calculations of the structure of molecules, atoms, surfaces, crystals and their interactions [13].…”

Section: Introductionmentioning

confidence: 99%

DFT studies and crystal structure of synthesized 1,3-bis(2-thiophenylmethyl)-4,5-dihydroimidazolidinium hexafluorophosphate salt

Akkoç¹,

Çelikesir²,

Gök³

et al. 2016

J. Turk. Chem. Soc., Sect. A: Chem.

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Abstract:The synthesized compound 5, (C13H15N2S2) [PF6], was fully characterized with Xray diffraction method. In this compound, the asymmetric unit contains a 1,3-(2-thiophenylmethyl)-4,5-dihydroimidazolidinium cation and a hexafluorophosphate anion. Due to an 180° rotation about the thiophene-CH2 bonds, the thiophene rings in the cation are disordered [site-occupancy factors = 0.903(4)/0.097(4) and 0.837(5)/0.163(5), respectively]. The short C-N bond lengths [1.303(4) and 1.287(4) Å] in the imidazolidine ring display partial electron delocalization within the N-C-N fragment. Anion and cations are connected through intermolecular C-H...F hydrogen bonds and three π-π stacking interactions [centroid-centroid distances = 3.890(3), 3.852(5) and 3.816(7) Å] between the thiophene rings of the adjacent cations, forming layers parallel to (011). Furthermore, we studied theoretical studies of this compound, too. Geometry optimization was carried out in gas phase by Density Functional Theory (DFT) method with B3LYP applying 6-311++G ** basis set. The obtained results from experimental and theoretical structural properties of compound 5 had been compared to each other.Keywords: Imidazolidinium salt, synthesis, crystal structure, DFT, C-H...F hydrogen bonds, π-π stacking interactions.

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Ab initio/DFT calculations of butyl ammonium salt of O,O′-dibornyl dithiophosphate

Cited by 15 publications

References 34 publications

Synthesis of new ferrocenyldithiophosphonate derivatives: electrochemical, electrochromic, and optical properties

Synthesis of new ferrocenyldithiophosphonate derivatives: electrochemical, electrochromic, and optical properties

Triethylammonium salt of dimethyl diphenyldithiophosphates: Single crystal X-ray and DFT analysis

DFT studies and crystal structure of synthesized 1,3-bis(2-thiophenylmethyl)-4,5-dihydroimidazolidinium hexafluorophosphate salt

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