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Elucidation of hydrogen bonding formation by a computational, FT-IR spectroscopic and theoretical study between benzyl alcohol and isomeric cresolsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra26298d
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 densitome...
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| Main Authors: | , , , , , |
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| Format: | Article |
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| Summary: | 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
E
s
), 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.
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. |
|---|---|
| ISSN: | 2046-2069 |
| DOI: | 10.1039/c5ra26298d |