Theoretical Study of Ordering in Liquid Crystals with the Help of Intermolecular Interaction Energy Calculations Part l-Anisaldehyde Azine

1984 ◽  
Vol 112 (3-4) ◽  
pp. 189-196 ◽  
Author(s):  
Nitish K. Sanyal ◽  
Mihir Roychoudhury ◽  
Rajendra P. Ojha ◽  
Shri Ram Shukla ◽  
(Km) Kavita R. Ruhela
Keyword(s):  
Liquid Crystals ◽  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Theoretical Study ◽  
Intermolecular Interaction Energy ◽  
Energy Calculations

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former. Corrigendum

2019 ◽  
Vol 75 (12) ◽  
pp. 1952-1952
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camila Capelini ◽  
José Daniel Figueroa Villar ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Intermolecular Interaction Energy ◽  
Acta Cryst ◽  
Energy Calculations

In the paper by Gomes et al. [Acta Cryst. (2019), E75, 1403–1410], there was an error and omission in the author and affiliation list.

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former

2019 ◽  
Vol 75 (10) ◽  
pp. 1403-1410 ◽  
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camiola Capelini ◽  
Vitoria R.F. Câmara ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Three Dimensional ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Hydrogen Atoms ◽  
Intermolecular Interaction Energy ◽  
Energy Calculations ◽  
Dimensional Array

The crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide, C17H12N2O3 (4: R = C6H5), are discussed. The non-hydrogen atoms in compound [4: R = (3,4,5-MeO)3C6H2)] exhibit a distinct curvature, while those in compound, (4: R = C6H5), are essential coplanar. In (4: R = C6H5), C—H...O and π–π intramolecular interactions combine to form a three-dimensional array. A three-dimensional array is also found for the hemi-DMSO solvate of [4: R = (3,4,5-MeO)3C6H2], in which the molecules of coumarin are linked by C—H...O and C—H...π interactions, and form tubes into which the DMSO molecules are cocooned. Hirshfeld surface analyses of both compounds are reported, as are the lattice energy and intermolecular interaction energy calculations of compound (4: R = C6H5).

Nematogenic Behaviour of EPPV in a Dielectric Medium. A Theoretical Study

2001 ◽  
Vol 56 (5) ◽  
pp. 371-375
Author(s):  
Durga Prasad Ojha
Keyword(s):  
Liquid Crystal ◽  
Liquid Crystals ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Atomic Charge ◽  
Dielectric Medium ◽  
Intermolecular Interaction Energy ◽  
Molecular Pair ◽  
Atomic Dipole ◽  
Schrödinger Perturbation

Abstract 4-(4/-ethoxyphenylazo) phenyl valerate (EPPV) is a nematic liquid crystal, which shows a nematic mesophase at 352 K and becomes an isotropic melt at 401 K. A theoretical study of the molecular order­ ing has been carried out on the basis of intermolecular interaction energy calculations. The CNDO/2 method has been employed to compute the net atomic charge and atomic dipole components at each atom­ ic centre of the molecule. Modified Rayleigh-Schrödinger perturbation treatment has been employed to calculate the interaction energy between a molecular pair. The probability of the occurrence of a partic­ ular configuration in a dielectric medium has been calculated using the Maxwell-Boltzmann formula. The flexibility of various configurations has been studied in terms of the variation of the probability due to a small departure from the most probable configurations. On the basis of stacking, in-plane and terminal interactions, all possible geometrical arrangements between a molecular pair have been considered, and the most favourable configuration of pairing has been obtained. An attempt has been made to explain the nematogenic behaviour of liquid crystals based on the parameters introduced in this paper.

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

2021 ◽  
Vol 154 (13) ◽  
pp. 134106
Author(s):  
Katarzyna Madajczyk ◽  
Piotr S. Żuchowski ◽  
Filip Brzȩk ◽  
Łukasz Rajchel ◽  
Dariusz Kȩdziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Intermolecular Interaction Energy
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