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Investigation of spectroscopic studies and DFT calculations on

Authors: Solak, S; Kiraz, A?; Karakus, M;

Investigation of spectroscopic studies and DFT calculations on

Abstract

2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide (Lawesson?s reagent: LR) was reacted with 1,2:5,6-di-O-cyclohexylidene-?-D-glucofuranose and 1,2:5,6-di-O-isopropylidene-?-D-glucofuranose in toluene and gave rise to crude dithiophosphonic acids. The crude dithiophosphonic acids were treated with excess triethylamine and the triethylammonium salts of dithiophosphonic acids (1) and (2) were isolated by crystallization method. Compounds 1 and 2 were characterized by elemental analysis, IR, and NMR (H-1-, C-13- and P-31-) spectroscopies and mass spectrometry. In addition, NMR spectra, the electronic properties (the electronic chemical potential, electronegativity, chemical hardness and the global electrophilicity index) and NBO analysis of compound 2 have been calculated by using the Gaussian 16?W program. The electronic properties were calculated using Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies by density functional method (DFT/B3LYP) at 6-31G(d,p) level. The HOMO and LUMO energies are ?5.9 and ?0.72?eV, respectively. The HOMO?LUMO energy difference is 5.18?eV and this value shows that compound 2 has a high stability and low reactivity. C1 [Solak, Samet; Karakus, Mehmet] Pamukkale Univ, Fac Sci & Arts, Dept Chem, Denizli, Turkey. [Kiraz, Asli Orturk] Pamukkale Univ, Fac Sci & Arts, Dept Phys, Denizli, Turkey.

Country
Turkey
Related Organizations
Keywords

Dithiophosphonate; DFT; HOMO; LUMO

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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Average
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