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DFT study on thermodynamic properties of liquid mixtures containing cyclohexanol with aniline and chloro-substituted anilines
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作者 E A Lohith s.ravikumar +4 位作者 K.Keerthi S.Ponnusamy Sada Venkateswarlu K.Siva Kumar N.V.V.Jyothi 《Chinese Journal of Chemical Engineering》 2025年第9期378-392,共15页
Density(p)and speed of sound(u)findings on the binary liquid mixtures consisting of cyclohexanol(CH—OH),with aniline(A),ortho-chloroaniline(o-CA),and meta-chloroaniline(m-CA)were gathered at the various temperatures ... Density(p)and speed of sound(u)findings on the binary liquid mixtures consisting of cyclohexanol(CH—OH),with aniline(A),ortho-chloroaniline(o-CA),and meta-chloroaniline(m-CA)were gathered at the various temperatures spanning the entire concentration range.303.15,308.15,313.15 and 318.15 K at atmospheric pressure.The information measured there was utilized to compute excess molar volume(V_(m)^(E)),excess isentropic compressibility(K_(S)^(E)),excess of speed of sound(u^(F)),excess intermolecular free length(L_(f)^(F))and excess acoustic impedance(Z^(F)).Further,the partial molar volumes(^(-)V°_(m,1).^(-)V°_(φ,1).^(-)V°_(m,2).^(-)V°_(φ,2)),partial molar compressibilities(K°_(m,1).^(-)K°_(φ,1).^(-)K°_(m,2).^(-)K°_(φ,2))and their excess values(^(-)V^(E)_(m,1).^(-)V^(°E)_(φ,1).^(-)V^(E)_(m,2).^(-)V^(°E)_(φ,2)),(K^(E)_(m,1).^(-)K^(°E)_(φ,1).^(-)K^(E)_(m,2).^(-)K^(°E)_(φ,2))were also computed to perceive more information on molecular interaction and structural effects in these mixtures.Applying the theory of Prigogine-Flory-Patterson(PFP)as a framework,the V_(m)^(E)data of the current liquid mixtures were examined.The analysis of the experimental data took into consideration the interactions that occur between the individual molecules that make up liquid mixtures.By using density functional theory DFT(B3LYP)of 6-31++G(d,P)to analyze the geometries,bond characteristics,interaction energies,and hydrogen bonded complexes in organic solvent phase,quantum chemical calculations were able to further confirm the hydrogen bonding that predominates between cyclohexanol with aniline and chlorosubstituted anilines. 展开更多
关键词 DENSITY Speeds of sound Partial properties Excess properties DFT studies
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Antagonistic properties of seagrass associated Streptomyces sp.RAUACT-1:A source for anthraquinone rich compound 被引量:3
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作者 s.ravikumar M.Gnanadesigan +3 位作者 A.Saravanan N.Monisha V.Brindha S.Muthumari 《Asian Pacific Journal of Tropical Medicine》 SCIE CAS 2012年第11期887-890,共4页
Objective:To identify the antibacterial potential of seagrass(Syringodium isoetifoliutn) associate microbes against bacterial pathogens.Methods:Eumeration of microbial associates were analyzed with leaf and root sampl... Objective:To identify the antibacterial potential of seagrass(Syringodium isoetifoliutn) associate microbes against bacterial pathogens.Methods:Eumeration of microbial associates were analyzed with leaf and root samples of Syringodium isoetifolium.MIC and MBC were calculated for bacterial pathogens with microbial associates.Phylogenetic and GC-MS analysis were calculated for Actinomycetes sp.(Act01) which was the most potent.Results:Of the isolated microbial associates phosphatase producing bacterial isolates were identified as maximum [(26l.78±35.09) CFU×10~4/g]counts in root sample.Of the selected microbial isolates Actinomycete sp(Act01) showed broad spectrum of antibacterial activity against antibiotic resistant and fish bacterial pathogens.Phylogenetic analysis of Act01 showed maximum identities(99%) with the Streptomyces sp.(GU5500072).The 16s rDNA secondary structure of Act01 showed the free energy values as -366.3 kkal/mol.The GC-MS analysis Act01 showed maximum retention value with 23.742 RT and the corresponding chemical class was identified as 1,4-dihydroxy-2-(3- hydroxybutyl)-9,10-anthraquinone 9,10-anthrac.Conclusions:In conclusion,Streptomyces sp. (GU045544.1) from Syringodium isoetifolium could be used as potential antibacterial agent. 展开更多
关键词 ACTINOMYCETES sp. MIC MBC Phylogenetic analysis Syringodium isoetifolium
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