Computer simulation of molecular organization in a nematogen. The role of thermodynamic parameters

Gayatri, V.; Praveen, P. Lakshmi; Ojha, Durga P.

doi:10.1134/s1070363210100270

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2021

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“…The total interaction energy values in the vacuum of an alkenyl compound have been reported. 24 Figure 1: Structure of 4-alkenyl bicyclohexylnitrile.…”

Section: Resultsmentioning

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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“…The total interaction energy values in the vacuum of an alkenyl compound have been reported. 24 Figure 1: Structure of 4-alkenyl bicyclohexylnitrile.…”

Section: Resultsmentioning

confidence: 99%