Structure-electronics relations of discotic liquid crystals from a molecular modelling perspective

Said, Suhana Mohd; Mahmood, Mohamad Syafie; Daud, Mohammad Noh; Sabri, Mohd Faizul Mohd; Sairi, Nor Asrina

doi:10.1080/02678292.2016.1209792

Cited by 30 publications

(21 citation statements)

References 91 publications

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“…Stacking interactions between p systems play a major role in molecular recognition [33][34][35][36][37][38][39], in shaping the structure and the functionality of nucleic acids and in determining the tertiary and quaternary structure of proteins. Vertical stacking between planar molecular systems is favored in polar environment, mainly due to entropic reasons, while electrostatic forces are in general determinant for planar or T-shaped structures in non polar media.…”

Section: Resultsmentioning

confidence: 99%

“…One particularly interesting example of a selfassembled material is a liquid crystalline phase [36]. The interactions that are crucial for the formation of liquid crystals are very similar to those of biologically relevant interactions: van der Waals forces, π-stacking, dipolar interactions, charge transfer interactions and hydrogen bonding [34][35][36][37][38]. These forces in effect control the properties of liquid crystals.…”

Section: Resultsmentioning

confidence: 99%

“…π-stacking, non-covalent interaction, determining the self-organization of various molecular systems, including discotic LCs [33][34][35][36][37][38][39].…”

Section: Features Of Liquid Crystalsmentioning

confidence: 99%

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Intermolecular Interaction in Liquid Crystals

Agelmenev¹

2019

Eurasian phys. tech. j.

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The analysis of possible mechanisms for the implementation of orientational ordering in the mesophase of liquid crystals has been carried out. It has been shown that benzene rings in the structure play a major role in the existence of the mesophase. Van-Vlecky paramagnetism, due to ring currents in benzene rings, seems to be one of the reasons for such ordering. Apparently, this explains the high degree of order of liquid crystals when exposed to a magnetic field. In this regard, the intermolecular interaction in the case of π-staсking may have a magnetic component. A type of possible intermolecular interaction potential is proposed when simulating the behavior of an ensemble of liquid crystal molecules. It is shown that the ordering of molecules of liquid crystals is associated with the different nature of intermolecular interactions, but having the same order.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Intermolecular Interaction in Liquid Crystals

Agelmenev¹

2019

Eurasian phys. tech. j.

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“…In this context, the DFT methodology is a powerful tool to establish structure–property relationships through a rigorous interpretation of the macroscopic properties of matter from an electronic perspective. DFT calculations were carried out on a model of the rosette ‐ M6‐(TPC 1 )6 ‐ and the different parts composing the rosette ‐ M6 , TPC 1 , M‐TPC 1 , M6‐(pMBA)6 ‐ in which long alkyl chains (C 10 ) bonded to melamine and triphenylene were replaced by methyl groups (C 1 ) in order for the system to be computationally affordable (Figure ) …”

Section: Figurementioning

confidence: 99%

“…DFT calculations were carried out on am odel of the rosette -M6-(TPC 1 )6-a nd the differentp arts composing the rosette -M6, TPC 1 , M-TPC 1 , M6-(pMBA)6-i nw hichl onga lkyl chains( C 10 ) bonded to melamine and triphenylene were replaced by methyl groups (C 1 )i no rder for the system to be computationally affordable (Figure 3). [6] From at heoretical point of view,t he common strategy involvedo ptimizingt he molecular geometry and determining the basic chargei njection and charge transport properties. Accordingly, M6-(TPC 1 )6 was optimized at the B3LYP/6-31G** level of theory, and the lengthso fa ll possible H-bonds were calculated and compared to those of different fragments (Figure 3), namely, M6, M6-(pMBA)6,a nd M-TPC 1 .T he optimized structure of M6-(TPC 1 )6 consists of ar osette of six melamine molecules connected to the adjacent rosette by ap air of H-bonds (NÀH···N) with lengths in the range 2.996-3.005 , which is consistent with previously reported values.…”

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confidence: 99%

Inspecting the Electronic Architecture and Semiconducting Properties of a Rosette‐Like Supramolecular Columnar Liquid Crystal

Feringán

Folcia

Termine

et al. 2018

Chemistry A European J

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Computational and experimental studies unravel the structural and electronic properties of a novel supramolecular liquid crystal built through a hierarchical assembly process resulting in an H‐bonded melamine rosette decorated with peripheral triphenylenes. The six‐fold symmetry of the mesogen facilitates the formation of a highly organized hexagonal columnar mesophase stable at room temperature. X‐ray diffraction and electron density maps confirm additional intra‐ and intercolumn segregation of functional subunits, and this paves the way for 1D charge transport. Indeed, hole mobility has been measured and found to be higher than for related mesogens. DFT calculations of HOMO and LUMO levels and parameters such as reorganization energy and transfer integral of the rosette structure have been achieved, and not only validate the columnar organization but also establish the way it translates into a favorable electronic architecture and molecular orbital interactions to promote charge carrier mobility.

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Ambipolar Discotic Liquid Crystals Built Around Platinum Diimine‐Dithiolene Cores

Camerel

Albert

Barrière

et al. 2019

Chemistry A European J

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Platinum diimine dithiolene complexes bearing mesogenic groups on one or both ligands have been prepared through an original ligand metathesis reaction to introduce the dithiolene ligand. The neutral diimine ligands, the intermediate platinum dichloride diimine complexes, and the target compounds were characterized by a combination of electronic (electrochemistry, absorption and emission spectroscopy, DFT calculations) and structural (SAXS, DSC) tools. Several novel liquid crystalline platinum diimine‐dithiolene were identified over a large temperature range, and the systems were endowed with ambipolar properties, associated with the high reversibility of both oxidation and reduction processes.

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Structure-electronics relations of discotic liquid crystals from a molecular modelling perspective

Cited by 30 publications

References 91 publications

Intermolecular Interaction in Liquid Crystals

Intermolecular Interaction in Liquid Crystals

Inspecting the Electronic Architecture and Semiconducting Properties of a Rosette‐Like Supramolecular Columnar Liquid Crystal

Ambipolar Discotic Liquid Crystals Built Around Platinum Diimine‐Dithiolene Cores

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