Croatica Chemica Acta, Vol. 96 No. 3, 2023.
Original scientific paper
https://doi.org/10.5562/cca4009
A Computational Study of the Intermolecular Interactions in the Head-To-Tail Arrangement of the 5CB Liquid Crystal Monomers
Luis Humberto Mendoza-Huizar
orcid.org/0000-0003-2373-4624
; Universidad Autónoma del Estado de Hidalgo. Academic Area of Chemistry. Carretera Pachuca-Tulancingo Km. 4.5 Mineral de la Reforma México
Eduardo García Sánchez
; Universidad Autónoma de Zacatecas, Unidad Académica de Ingeniería Eléctrica, Av. Ramón López Velarde 801, Zacatecas, 98600, México
Luis Octavio Solís Sánchez
; Universidad Autónoma de Zacatecas, Unidad Académica de Ingeniería Eléctrica, Av. Ramón López Velarde 801, Zacatecas, 98600, México
Supplements: cca4009_supplement.pdf
Abstract
In the present work, we have analyzed the molecular interactions existing in a 4-n-pentyl-4-cyano-biphenyl (5CB) monomer and its dimer, in the head-tail configuration. The optimized geometrical structures of the monomer and dimer were obtained using the theoretical level wB97-XD/6-311G++(d,p). The intermolecular interactions were analyzed through the non-covalent interaction index (NCI) and the localized molecular orbital energy decomposition analysis method (LMO-EDA). Our results suggest that the antiparallel alignment of the 5CB liquid crystal is caused by attractive contributions arising from the intermolecular interactions between the aromatic rings. Furthermore, these interactions were found to cause deformations in the geometries of the monomers forming the dimer.
Keywords
5CB; dimer; DFT; intermolecular
Hrčak ID:
311463
URI
Publication date:
10.12.2023.
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