Role of molecular rigidity on phase organization of a smectic liquid crystal—A theoretical model

Praveen, P. Lakshmi; Ojha, Durga P.

doi:10.1016/j.matchemphys.2010.11.031

Cited by 26 publications

(7 citation statements)

References 15 publications

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“…The computer program INTER, originally developed by Claverie has been used for this purpose with the further modification. The total pair interaction energy of molecules (U pair ), according to the second order perturbation theory for intermediate range interactions [14], is represented as sum of various terms contributing to the total energy:…”

Section: Second Step Computationmentioning

confidence: 99%

The Interesting Property of Strong Polar Group Nematogens in Organic Solvents – A Computational Study

Ojha

2014

Molecular Crystals and Liquid Crystals

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The interesting property of strong polar group nematogens, with pentyl (5CB), and heptyl (7CB), groups that are of commercial and application interest has been studied with respect to the translational and orientational motions. The atomic net charge and dipole moment components at each atomic center have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrodinger Perturbation theory with the multicentered-multipole expansion method has been employed to evaluate the long-range interactions, and a "6-exp." potential function has been assumed for the short-range interactions. The minimum energy configurations obtained during the different modes of interactions have been taken as input to calculate the configurational probability using the MaxwellBoltzmann formula in nonpolar organic solvents, that is, carbon tetrachloride (CCl 4 ), and chloroform (CHCl 3 ) at room temperature 300 K. It has been observed that the molecules show the remarkable property in the organic solvents. The interaction energies of dimer complexes have been taken into consideration in order to investigate the most energetically stable configuration. An attempt has been made to develop a new and interesting model for nematogens at molecular level.

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Section: Second Step Computationmentioning

confidence: 99%

The Interesting Property of Strong Polar Group Nematogens in Organic Solvents – A Computational Study

Ojha

2014

Molecular Crystals and Liquid Crystals

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“…The total pair interaction energy of molecules (U pair ), according to the second-order perturbation theory for intermediate range interactions [14], is represented as sum of various terms contributing to the total energy:…”

Section: Second Step Computationmentioning

confidence: 99%

The Role of Organic Solvents and Conformational Behavior of Nematogens Having trans Extended Conformation – A Computational Approach

Ojha¹

2013

Molecular Crystals and Liquid Crystals

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The role of organic solvents on nematogenic p-n-alkoxy cinamic acids (nOCAC) with alkyl chain carbon atoms (n = 6, 8) has been reported with respect to the translational and orientational motions. The atomic net charge and dipole moment components at each atomic center have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrodinger perturbation theory with the multicentered-multipole expansion method has been employed to evaluate the long-range interactions, and a "6-exp." Potential function has been assumed for the short-range interactions. The minimum energy configurations obtained during the different modes of interactions have been taken as input to calculate the configurational probability using the Maxwell-Boltzmann formula in nonpolar organic solvents, that is, carbon tetrachloride, and chloroform at room temperature (300 K). It has been observed that the molecules show the remarkable behavior in the solvents. A comparison of stacked dimers between both the molecules suggests that the extension of the chain length to eight carbon atoms, a recognizable segregation of dimers into a highly tilted layer structured has been obtained.

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“…λν and factor KλKν allows the energy minimum to have different values according to the atomic species involved. The necessary formulae may be found elsewhere [18][19][20] .…”

Section: Computational Approachmentioning

confidence: 99%

Molecular Structure and Ordering in Biphenyl Molecules with Strong Polar Group: A Comparative Computational Analysis Between a Mesogen and Non-Mesogens

Praveen¹

2013

Asian J. Chem.

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The systems chosen, 4-heptyl-3'-cyanobiphenyl and 4-heptyl-4'-nitrobiphenyl are non-mesogens having strong polar group. A computational approach of ordering in these non-mesogens has been carried out with respect to translatory and orientational motions. The evaluation of net atomic charges and dipole moments at each atomic center has been carried out using the complete neglect differential overlap (CNDO/ 2) method. The modified Rayleigh-Schrodinger perturbation theory along with the multicentered-multipole expansion method has been employed to evaluate long-range interactions, while a "6-exp" potential function has been assumed for short-range interactions. All possible geometrical arrangements between a molecular pair have been considered and the most favorable stacked and in-plane energy configurations have been obtained. A comparative picture of molecular parameters, such as total energy, binding energy and total dipole moment of the non-mesogens with a mesogen 4-heptyl-4'-cyanobiphenyl has been reported. It is found that, if a suitable functional group is attached/replaced in these systems, so that the length to breadth ratio is altered, the molecule will show a change in the long-range order, the phase transition temperature. This affords a new way of looking at the substitution of suitable functional groups, which may have an effective role on anisotropic molecular interaction and other factors responsible for liquid crystallinity.

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Role of molecular rigidity on phase organization of a smectic liquid crystal—A theoretical model

Cited by 26 publications

References 15 publications

The Interesting Property of Strong Polar Group Nematogens in Organic Solvents – A Computational Study

The Interesting Property of Strong Polar Group Nematogens in Organic Solvents – A Computational Study

The Role of Organic Solvents and Conformational Behavior of Nematogens Having trans Extended Conformation – A Computational Approach

Molecular Structure and Ordering in Biphenyl Molecules with Strong Polar Group: A Comparative Computational Analysis Between a Mesogen and Non-Mesogens

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