Search Results - "Tayyari, S.F."

Theoretical investigation of solvent effect on the keto–enol tautomerization of pentane-2,4-dione and a comparison between experimental data and theoretical calculations by Mehrani, S, Tayyari, S.F, Heravi, M.M, Morsali, A

“…The equilibrium constants of stable keto and enol forms of pentane-2,4-dione (known as acetylacetone) are estimated, using the second-order Møller−Plesset…”
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Conformation, molecular structure, and intramolecular hydrogen bonding of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione by Vakili, M., Nekoei, A.-R., Tayyari, S.F., Kanaani, A., Sanati, N.

“…► All possible conformations of TFDMHD are theoretically studied. ► The intramolecular hydrogen bond of TFDMHD is theoretically investigated. ► The NMR and…”
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Vibrational assignment and structure of benzoylacetone: A density functional theoretical study by Tayyari, S.F., Emampour, J.S., Vakili, M., Nekoei, A.R., Eshghi, H., Salemi, S., Hassanpour, M.

“…Molecular structure and vibrational frequencies of benzoylacetone (BA) have been investigated by means of density functional theory (DFT) calculations. In…”
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Vibrational assignment and structure of dibenzoylmethane by Tayyari, S.F., Rahemi, H., Nekoei, A.R., Zahedi-Tabrizi, M., Wang, Y.A.

“…Molecular structure and vibrational frequencies of 1,3-diphenyl-1,3-propanedione, known as dibenzoylmethane (DBM), have been investigated by means of density…”
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Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1-phenyl-1,3-butanedione; Experimental and theoretical studies by Darugar, V.R., Vakili, M., Nekoei, A.R., Tayyari, S.F., Afzali, R.

“…Para halo, X = F, Cl, and Br, substitution effect on tautomerism, keto-enol content, molecular structure, intramolecular hydrogen bonding, and enol-enol…”
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Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II) by Vakili, M., Tayyari, S.F., Afzali, R.

“…[Display omitted] •Theoretical and experimental results show two forms are predominant in the sample.•Full and detailed vibrational band assignments for…”
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Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione by Afzali, R., Vakili, M., Nekoei, A.-R., Tayyari, S.F.

“…•IHB strength of TFDMHD has been estimated by using AIM and NBO method.•Complete analysis of vibrational spectra and DFT investigations performed.•TFDMHD’s IHB…”
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Very strong intramolecular hydrogen bonding of 1,2-dithenoylcyclopentadiene; DFT and spectroscopic studies by Nekoei, A.-R., Tayyari, S.F., Vakili, M.

“…•Full tautomeric and conformational analyses have been done.•Molecular structure comparisons show high electron delocalization.•Short and almost linear…”
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Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study by Afzali, R., Vakili, M., Boluri, E., Tayyari, S.F., Nekoei, A.-R., Hakimi-Tabar, M., Darugar, V.

“…An interpretation of the experimental IR and Raman spectra of Aluminum (III) trifluoroacetylacetonate (Al(TFAA)3) complex, which were synthesized by us, is…”
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Conformational analysis, intramolecular hydrogen bonding, and vibrational assignment of 4,4-dimethyl-1-phenylpentane-1,3-dione by Afzali, R., Vakili, M., Tayyari, S.F., Eshghi, H., Nekoei, A.-R.

“…[Display omitted] •All likely conformers and the structure of stable forms are theoretically studied.•IHB strength of DMPD has been estimated by using DFT,…”
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Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane by Nekoei, A.-R., Vakili, M., Hakimi-Tabar, M., Tayyari, S.F., Afzali, R., Kjaergaard, H.G.

“…[Display omitted] •Electron delocalization between Ph and chelated rings of Cu(dbm)2 is confirmed.•M–L bond strength in target complexes are theoretically and…”
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Erratum to “Structure and vibrational assignment of bis(4-amino-3-penten-2-onato)nickel(II). A density functional theoretical study” [J. Mol. Struct. 997 (2011) 117–125] by Jamialahmadi, M., Tayyari, S.F., Habibi, M.H., Yazdanbakhsh, M., Sammelson, R.E.

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Vibrational assignment of acetylacetone by Tayyari, S.F., Milani-nejad, F.

“…The infrared and Raman spectra of acetylacetone and its deuterated analogues have been analyzed by the aid of ab initio calculations at post Hartree–Fock level…”
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Spectra and structure of binary azeotropes VI-benzene-methanol by Jalilian, M.R., Tayyari, S.F.

“…Benzene and methanol make a minimum boiling point homogeneous binary azeotrope with the mole ratio 2:3. Some characteristic vibrational modes, as well as 1H…”
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Structure, intramolecular hydrogen bonding, and vibrational spectra of 2,2,6,6-tetramethyl-3,5-heptanedione by Vakili, M., Tayyari, S.F., Nekoei, A.-R., Miremad, H., Salemi, S., Sammelson, R.E.

“…Molecular structure, intramolecular hydrogen bonding (IHB) and vibrational frequencies of 2,2,6,6-tetramethyl-3,5-heptanedione (TMHD, also known as…”
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Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione by Vakili, M., Tayyari, S.F., Kanaani, A., Nekoei, A.-R., Salemi, S., Miremad, H., Berenji, A.R., Sammelson, R.E.

“…► Substitution of bulky groups (such as t-butyl) in the β-positions of acetylacetone increases the enol content in the sample. ► Both theoretical and…”
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Structure and vibrational assignment of bis(4-amino-3-penten-2-onato)nickel(II). A density functional theoretical study by Jamialahmadi, M., Tayyari, S.F., Habibi, M.H., Yazdanbakhsh, M., Sammelson, R.E.

“…► Ni(APO) 2 is a nearly planar compound, whose H C C N dihedral angle has deviated from planar structure. ► According to the calculations, in the gas phase,…”
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Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations by Tayyari, S.F., Moosavi-Tekyeh, Z., Zahedi-Tabrizi, M., Eshghi, H., Emampour, J.S., Rahemi, H., Hassanpour, M.

“…2-Nitromalonaldehyde (NO 2MA), a simple compound to study the intramolecular hydrogen bond, has been synthesized and deuterated at the enolated proton…”
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On the reassignment of vibrational frequencies of malonaldehyde by Tayyari, S.F, Milani-Nejad, F

“…Vibrational frequencies of malonaldehyde and two of its deuterated isotopes have been reassigned with the aid of theoretical frequencies at…”
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Vibrational assignment of C2 v deuterium substituted pyrimidines by Fazli, M, Tayyari, S.F, Milani-nejad, F

“…The geometry of pyrimidine and harmonic frequencies of pyrimidine, pyrimidine-2- d 1, pyrimidine-2,5- d 2, pyrimidine-4,6- d 2, pyrimidine-2,4,6- d 3 and…”
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