Experimental and theoretical investigation of p–n alkoxy benzoic acid based liquid crystals – A DFT approach

Subhapriya, P.; Sadasivam, K.; Mohan, M. L. N. Madhu; Vijayanand, P. S.

doi:10.1016/j.saa.2014.01.074

Cited by 21 publications

(9 citation statements)

References 47 publications

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“…Thus, DFT calculations were conducted for the basis set, B3LYP 6-311g (d, p), for all the supramolecular analogous series of the complexes that were prepared with p-octyloxy benzoic acid ((I-V)C8). B3LYP level with the 6-311G (d, p) basis set is reasonable for molecular investigation of liquid crystalline materials [74][75][76][77]. The optimized geometrical structures of the investigated compounds were measured in the gas phase, employing Gaussian 9.…”

Section: Theoretical Calculations (Dft) Molecular Geometrymentioning

confidence: 99%

Pyridine-Based Three-Ring Bent-Shape Supramolecular Hydrogen Bond-Induced Liquid Crystalline Complexes: Preparation and Density Functional Theory Investigation

2021

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A series of new supramolecular three-ring bent-shape Schiff base liquid crystal (LC) complexes were prepared and studied. On one side, two alkoxy chain lengths of the carboxylic acids were used, namely eight and sixteen carbons. Moreover, on the other side, terminal small compact groups, which substituted aniline, with different polarities were utilized. Furthermore, the hydrogen-bonding interactions in the formed complexes were elucidated by Fourier-transform infrared (FT–IR) spectroscopy. The mesomorphic thermal and optical characteristics of the samples were determined by differential thermal analysis (DSC) and polarized optical microscopy (POM). The complexes exhibited enantiotropic and dimorphic mesophase behaviors. The results indicate that the polarity of the compact groups and the lengths of the alkoxy chains greatly impacted the mesomorphic characteristics and thermal stabilities of the mesophases. The observed values of the enthalpy changes (ΔH) associated with the crystalline smectic-A (TCr-SmA) transitions were extremely small compared with the conventional values that characterize supramolecular hydrogen-bonded liquid crystalline complexes. ΔH, which corresponded to the nematic isotropic transitions (TN-I), varied from 0.13 to 9.54 kJ/mol depending mainly on the polarity of the groups that were para-attached to the aniline moiety. Finally, the theoretical results obtained by density functional theory (DFT) calculations were discussed. The DFT geometrical structures showed non-coplanar structures. The mesomorphic range was correlated with the calculated dipole moment, polarizability and the aspect ratios of the investigated compounds.

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Section: Theoretical Calculations (Dft) Molecular Geometrymentioning

confidence: 99%

Pyridine-Based Three-Ring Bent-Shape Supramolecular Hydrogen Bond-Induced Liquid Crystalline Complexes: Preparation and Density Functional Theory Investigation

2021

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“…Correlation coefficients are obtained with the following equations: Kamlet-Taft [54] as given in Eq. (25) and Catalan [55] as given in Eq. (26), respectively.…”

Section: Multiple Linear Regression Analysis Detailsmentioning

confidence: 99%

“…(25) and (26), ν max is defined as the maximum absorption band depending on solvent polarity change. In Eq.…”

Section: Multiple Linear Regression Analysis Detailsmentioning

confidence: 99%

“…Additionally, alkyl chain length is a very important parameter which influences the properties of mesogen molecules [19,20]. Depending on the detailed literature investigation of alkoxybenzoic acid and 4-alkoxybenzoic acid liquid crystals, it seems that most of the studies are focused on liquid crystal properties and crystal structure [21][22][23][24][25]15], and thermodynamic and spectroscopic properties [26][27][28][29][30][31]17,18].…”

Section: Introductionmentioning

confidence: 99%

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Solvatochromic fluorescence of 4-alkoxybenzoic acid liquid crystals: Ground and excited state dipole moments of monomer and dimer structures determined by solvatochromic shift methods

Sıdır

2015

Journal of Molecular Liquids

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“…The simplest examples of hydrogen bonded liquid crystals are p-alkoxy benzoic acid homodimers in which the rigid mesogenic cores are formed by head-to-head hydrogen intermolecular bonding [19][20][21]. In hydrogen bonded LC heterodimers, the rigid mesogenic core is formed by the hydrogen bond between a hydrogen bond donor and a hydrogen bond acceptor.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen bonded liquid crystalline heterodimers incorporating alkoxystilbazoles and alkoxy-4-pyridones

Wolf

Dyer

2015

Liquid Crystals Today

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The preparation and characterisation of a series of hydrogen bonded liquid crystalline dimers containing benzoic acid, alkanoic acid and phenol donors and alkoxy-stilbazole or alkoxy-4-pyridone hydrogen bond acceptors are reported. These heterodimers possess strong intermolecular donor-acceptor hydrogen bonding. The heterodimers, as well some of the individual components used in their preparation, possess liquid crystalline phases.

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Experimental and theoretical investigation of p–n alkoxy benzoic acid based liquid crystals – A DFT approach

Cited by 21 publications

References 47 publications

Pyridine-Based Three-Ring Bent-Shape Supramolecular Hydrogen Bond-Induced Liquid Crystalline Complexes: Preparation and Density Functional Theory Investigation

Pyridine-Based Three-Ring Bent-Shape Supramolecular Hydrogen Bond-Induced Liquid Crystalline Complexes: Preparation and Density Functional Theory Investigation

Solvatochromic fluorescence of 4-alkoxybenzoic acid liquid crystals: Ground and excited state dipole moments of monomer and dimer structures determined by solvatochromic shift methods

Hydrogen bonded liquid crystalline heterodimers incorporating alkoxystilbazoles and alkoxy-4-pyridones

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