Estimation of mesogenic character of disubstituted pyridine derivatives on the basis of intermolecular interaction energy calculations

Roychoudhury, Mihir; Thakur, Shailendra Kumar; Gaurav, Pankaj Kumar

doi:10.1016/j.molliq.2011.04.003

Cited by 4 publications

(2 citation statements)

References 5 publications

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“…LC molecule have a dipole moment directly perpendicular to the molecular axis. [1][2][3][4][5] The pyridine derivatives have been examined quantum mechanically to understand the possible reason for varying mesogenic character. The understanding the LC property of these pyridine is of fundamental importance in chemical physics.Raman scattering depends on the polarizability.…”

Section: Introductionmentioning

confidence: 99%

Electo-optic and spectroscopic study of pyridine liquid crystal molecule and its deivatives

Upadhayay¹,

Kumar²,

Kumar³

2015

International Advanced Research Journal in Science, Engineering

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Four pyridine derivative and one simmilar but non-pyridine liquid crystal molecules with two aromatic and one cyclohexane ringed have been examined applying quantum mechanical tools like computational Density Functional Theory, to understand theirelectro-optical and spectroscopic details. The present article reports some liquid crystal moleculesnamely (1). 5-(4-butylcyclohexyl)-2-(4-methoxyphenyl)pyridine, (2). 5-(4-butylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)pyridine, (3). 5-(4-butylcyclohexyl)-2-(2-fluoro-4-methoxyphenyl)pyridine, (4). 5-(4-pentylcyclohexyl)-2-(4-propylphenyl)pyridine and (5). 1-(4-pentylcyclohexyl)-4-(4-propylphenyl)benzene.having structure of pyridine and its derivative.it was found that differences at micro level will also be responsible for the changes in optical properties like birefringence, dielectric anisotropy, etc. as well as materialistic features like viscosity, elastic constant, etc.

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Section: Introductionmentioning

confidence: 99%

Electo-optic and spectroscopic study of pyridine liquid crystal molecule and its deivatives

Upadhayay¹,

Kumar²,

Kumar³

2015

International Advanced Research Journal in Science, Engineering

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“…These energies are further used to analyze the phase morphology. The computation strategy to calculate interaction energy at various configurations of a molecular pair and methodology is documented in detail elsewhere [7][8][9]10].…”

Section: Introductionmentioning

confidence: 99%

The Phase Morphology of 2,5 DI-Substituted Pyridine Derivatives: A Quantum Mechanical Analysis

Thakur

2013

Molecular Crystals and Liquid Crystals

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A comparative analysis of some mesogenic and nonmesogenic molecules of 2, 5 disubstituted pyridine derivatives molecules has been carried out. The multicenter multipole expansion method is used to obtain the various interaction energy terms. The phase morphology of the mesogenic molecular system has been further investigated with the aid of various energy terms of configurations. The multicenter multipole expansion method is satisfactory and predicts the mesogenic behavior of molecular systems.

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Theoretical estimation of mesogenic characteristics of 4-methyl (2′-hydroxy,4′-n-hexadecyloxy) azobenzene – a nematic liquid crystal

Gaurav

Roychoudhury

2013

Phase Transitions

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Estimation of mesogenic character of disubstituted pyridine derivatives on the basis of intermolecular interaction energy calculations

Cited by 4 publications

References 5 publications

Electo-optic and spectroscopic study of pyridine liquid crystal molecule and its deivatives

Electo-optic and spectroscopic study of pyridine liquid crystal molecule and its deivatives

The Phase Morphology of 2,5 DI-Substituted Pyridine Derivatives: A Quantum Mechanical Analysis

Theoretical estimation of mesogenic characteristics of 4-methyl (2′-hydroxy,4′-n-hexadecyloxy) azobenzene – a nematic liquid crystal

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