Elucidation of hydrogen bonding formation by a computational, FT-IR spectroscopic and theoretical study between benzyl alcohol and isomeric cresols. Issue 33 (15th March 2016)

• Record Type: Journal Article
• Authors: Raveendra, M.; Chandrasekhar, M.; Narasimharao, C.; Venkatramanna, L.; Kumar, K. Siva; Reddy, K. Dayananda
• Is Part Of: RSC advances. Volume 6:Issue 33(2016)
• Page Start: 27335
• Page End: 27348
• Publication Date: 2016-03-15
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra26298d
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The effect of hydrogen bonding on excess volumes: the graphical representation of excess volume and reduced density gradient scattered plot of benzylalcohol with o -cresol. Abstract : The densities ( ρ ) of binary mixtures of benzylalcohol with o -cresol, m -cresol and p -cresol have been measured at ambient atmospheric pressure over the entire composition range, and at a temperature range from 303.15 K to 323.15 K, with the help of a Rudolph Research Analytical digital densitometer (DDH-2911 model). Moreover, the speeds of sound ( u ) for these mixtures were also carried out at 303.15 K and 313.15 K. The measured data were used to calculate the excess volumes ( V E ) and excess isentropic compressibilities ( κ Es), and the results were computed in terms of Redlich–Kister & Hwang equations. The experimental speed of sound was compared in terms of Schaff's collision factor theory (CFT) and Jacobson's free length theory (FLT). The experimental excess molar volume ( V E ) was also used to test the validity of the Prigogine–Flory–Patterson (PFP) theory at 303.15 K and 313.15 K. The existence of hydrogen bonding in the binary mixtures of benzyl alcohol with cresols is further conformed by high level theoretical calculation, namely, density functional theory (DFT-B3LYP) with 6-311++G(d, p) basis sets was used to study the geometries, bond characteristics, interaction energies and natural bonding orbital (NBO) analysis of the hydrogen-bonded complexes in the gas phase, and the cross-associations in the mixture studied were investigated via quantum chemical calculations. The measured data were used to study intermolecular interactions between component molecules of binary mixtures with FT-IR spectroscopic studies.