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dc.contributor.authorPatel, Paras-
dc.contributor.authorSharma, Sangita-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractDensities and speed of sound have been measured experimentally for binary mixtures of terpinolene with cresols (o-cresol, m-cresol, p-cresol) at three different temperatures 303.15, 308.15 and 313.15 K at atmospheric pressure. From primary physical properties, some secondary properties like molar volume (Vm), excess molar volume V, partial molar volume (,i) excess partial molar volume (,), apparent molar volume (Vm,φ,i), deviation in speed of sound (u), isentropic compressibility (s), deviation in isentropic compressibility (s), acoustical impedance (z), deviation in acoustical impedances (z), intermolecular free length (Lf), partial molar isentropic compression (,m,i), excess partial molar isentropic compression (,i) and apparent molar isentropic compression (Ks,m,φ,i) have been calculated. Infinite dilution apparent molar volume (V,φ,1), infinite dilution apparent molar isentropic compression(Ks,m,φ,1), empirical parameters Sv, Bv and Sk, Bk of the Redlich-Rosenberg-Mayer equation with the limiting apparent molar expansibility (E) have been also calculated along with some theoretical speed of sound calculating relations such as Nomoto relation (unmt), Ideal mixture relation (uimr, Junji relation (ujunji) and Free length theory relation (uflt) with their standard deviation (σ). All the calculated values of excess/deviation properties have been fitted with the fourth order Redlich-Kister polynomial equation and their standard deviation (σ) values are also calculated. FTIR spectral analysis of binary mixtures at 4:1, 1:1 and 1:4 composition ratios have been carried out at 298.15 K. Computational calculations such as optimization of pure and binary mixtures in gas phase, bond length, Mulliken charges, theoretical vibrational frequencies and NBO calculations on basis of the DFT (Density Functional Theory) have been also carried out. The results are discussed in term of presence of intermolecular interactions, types, strength and behavior with change of temperatures and cresol components in binary mixtures.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.59A(06) [June 2020]en_US
dc.subjectSpeed of sounden_US
dc.subjectDeviation propertiesen_US
dc.subjectFT-IR analysisen_US
dc.subjectBinary mixturesen_US
dc.titleThermophysical, acoustical, spectral and DFT study of intermolecular interactions of terpinolene with cresolsen_US
Appears in Collections:IJC-A Vol.59A(06) [June 2020]

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