Quantum and Thermodynamic Estimation of Mesostate Behaviour of Alkyl Benzoic Acids in Dielectric Medium: Comparative Study

Jose, T. Jaison; Simi, Allison K.; Raju, M. David; Praveen, P. Lakshmi

doi:10.1007/s13369-019-03791-0

Cited by 6 publications

(2 citation statements)

References 19 publications

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“…6,7 The present theoretical analysis aims at stability, phase and absorption analysis of a mesogen 4-alkenyl bicyclohexylnitrile based on thermodynamic and spectroscopic approach for understanding the structure stability relation and molecular interactions. 8,9 It is essential to determine the various factors contributing to the phase stability at a certain temperature. The most significant factor responsible for phase behaviour is the intermolecular forces operating either over a long or short range.…”

Section: Introductionmentioning

confidence: 99%

Stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile: Thermodynamic and spectroscopic approaches

Sahoo

Sarma²,

Praveen

2021

JPS

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Thermodynamic and spectroscopic approaches have been adopted to analyse the stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile. The atomic net charge and dipole moment at each atomic centre have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrodinger perturbation theory, along with multicentered-multipole expansion method, has been employed to evaluate long-range intermolecular interactions, while a "6-exp" potential function has been assumed for short-range interactions. The total interaction energy values of the alkenyl compound in tetrahydrofuran (THF) solvent have been calculated and compared with the values of the pure form of the compound. These energy values have been used as the input to calculate the thermodynamic parameters of each configuration at room (300 K) and nematic-isotropic transition (364.7 K). The UV-Visible spectra of the compound in pure form and THF medium have been studied. The phase and UV stabilities of the compound have been discussed.

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Section: Introductionmentioning

confidence: 99%

Stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile: Thermodynamic and spectroscopic approaches

Sahoo

Sarma²,

Praveen

2021

JPS

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“…The translational order can be realised with respect to the atoms position in a space in a regular array. 5,6 Further, the rotational order is considerable for the non-spherical molecules. To analyse the mesophase behaviour of a compound theoretically, a quantum mechanical approach is suitable.…”

Section: Introductionmentioning

confidence: 99%

Mesophase behaviour of a cyanobiphenyl molecule in polar aprotic solvent: Rigidity effect

Nayak¹,

Praveen²

2020

JPS

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In this paper, a theoretical study has been carried out on a liquid crystal compound named p-n-propyl cyanobiphenyl (3CB). The different modes of interaction energy values in a polar aprotic solvent (ethyl acetate) for small amount of translation and rotation are calculated. The corresponding probabilities have been calculated at both room temperature (300 K) and transition temperature (303.3 K). The rigidity parameter for stacking and in-plane interactions has been estimated and then the stability of molecule according to probability and rigidity at definite translation and rotation has been concluded. The change in the characteristics and stability of the compound at transition temperature has been observed. The dependence of mesophase behaviour with change in the certain configurations and orientation of the molecules have been discussed. These observed results provide an insight about the process of mesophase structure and its formation. The present compound may guide in establishing the other molecular models with transition temperature nearer to room temperature.

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Solvent polarity and chain length effects in thermotropic mesophase formation process: Comparative quantum and thermodynamic analysis

Das

Praveen

2019

Journal of Molecular Liquids

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Quantum and Thermodynamic Estimation of Mesostate Behaviour of Alkyl Benzoic Acids in Dielectric Medium: Comparative Study

Cited by 6 publications

References 19 publications

Stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile: Thermodynamic and spectroscopic approaches

Stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile: Thermodynamic and spectroscopic approaches

Mesophase behaviour of a cyanobiphenyl molecule in polar aprotic solvent: Rigidity effect

Solvent polarity and chain length effects in thermotropic mesophase formation process: Comparative quantum and thermodynamic analysis

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