Ultrasonic and computational study of intermolecular association through hydrogen bonding in aqueous solutions of d-mannitol
作者： M. Sethu Raman , V. Ponnuswamy , P. Kolandaivel , K. Perumal
DOI: 10.1016/J.MOLLIQ.2006.10.011
关键词: Physical chemistry 、 Density functional theory 、 Hydrogen bond 、 Interaction energy 、 Viscosity 、 Molecule 、 Chemistry 、 Intermolecular force 、 Aqueous solution 、 Dipole
摘要: Abstract The estimation of density, viscosity and ultrasonic velocity aqueous d -mannitol solutions was carried out as functions concentration (0.1 ≤ m [mol kg− 1] ≤ 1.0) temperature (303.15 ≤ T [K] ≤ 323.15). adiabatic compressibility (βad), hydration number (Hn), internal pressure (πi), classical sound absorption (α/f2)class shear relaxation time (τ) were calculated through experimental method. These parameters have been interpreted in terms solute–solvent interactions. quantum chemical calculations performed to study the hydrogen bonding interacting complex formed between mannitol water molecules. Computations done by using Density Functional Theory (DFT) method at B3LYP/6–31 + g(d) level theory equilibrium structure mannitol, mannitol–water vibrational frequencies. solution phase Onsager's reaction field model solvent. computed frequencies are good agreement with main features spectrum when eight molecules considered explicitly -mannitol. interaction energy (Etotal), bond lengths dipole moment (μm) also presented discussed within light
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