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<p><strong>Computational and experimental study of molecular interaction in a ternary liquid mixture of cyclohexylamine+ethanol+benzene</strong></p>

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Title Statement <p><strong>Computational and experimental study of molecular interaction in a ternary liquid mixture of cyclohexylamine+ethanol+benzene</strong></p>
 
Added Entry - Uncontrolled Name Bhatt, Tara ; M. B. Govt. P. G. College Haldwani (Kumaun University Nainital)
., Hema ; M. B. Govt. P. G. College Haldwani (Kumaun University Nainital)
Pant, Tarun ; M. B. Govt. P. G. College Haldwani (Kumaun University Nainital)
Dhondiyal, Charu Ch.; M. B. Govt. P. G. College Haldwani (Kumaun University Nainital)
Tiwari, Himani ; M. B. Govt. P. G. College Haldwani (Kumaun University Nainital)
University Grants Commission (UGC), New Delhi
 
Uncontrolled Index Term Thermodynamics, theoretical & quantum chemistry
Acoustic study; DFT; Excess Thermodynamic Parameter; Molecular Interaction;
 
Summary, etc. <p>In the present investigation, we undertake the study of molecular interaction in a ternary mixture of cyclohexylamine (CHA), ethanol (Eth) and benzene (B) theoretically as well as experimentally. We study the interaction between CHA dimer and complexes (Eth-CHA, B-CHA, CHA-Eth-B) theoretically using DFT (Density functional theory) with B3LYP/6-311++G(d,p) level theory in a gas phase. It includes the quantum chemical calculations of interaction energy, bond length, and identification of the intermolecular interaction from structural parameter analysis. Further, we experimentally determine the excess thermo-acoustic parameters of the mixture. For this, we have measured the ultrasonic velocity (u) and density (ρ) of the ternary mixture of cyclohexylamine+ethanol+benzene and of pure components at 303, 308 and 313 K temperature. From these experimental values of u and ρ, excess thermo-acoustic parameters have been estimated using standard relation. The variations in excess acoustic parameters with the concentration of cyclohexylamine (x<sub>1</sub>) are discussed in terms of the interactions and molecular geometry of the liquid mixture. At lower concentration, weak interactions dominate while on increasing x<sub>1</sub> strong forces between molecules take place. The strong H-bonding interaction between CHA- ethanol molecules and molar volume differences of pure components leads to interstitial accommodation of molecules. Experimentally determined excess properties behaviour is supported by the theoretical calculation.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-09-22 11:25:14
 
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http://op.niscair.res.in/index.php/IJCA/article/view/46730
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 8 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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