Investigation of the Geometric Structure of 4-buthoxyphenyl 4'-hexylbenzoate Liquid Crystal Molecule

Year 2023, Volume: 13 Issue: 4, 2604 - 2615, 01.12.2023

Pınar Özden

https://doi.org/10.21597/jist.1305038

Abstract

In this study, the geometry of BPHB (4-buthoxyphenyl 4'-hexylbenzoate), a thermotropic nematic liquid crystal with uniaxial molecular symmetry, was optimized and spectral analyses were performed. Gaussian09 software package and GaussView 5.0 graphical interface software programs were used for this purpose. Calculations were performed by Hartree-Fock HF/6-31G(d,p) and density functional theory DFT/B3LYP/6-31G(d,p) methods. Molecular and thermodynamic structural parameters (electronic properties, electron affinity, electronegativity, molecular hardness and softness, electrophilic index, chemical potential), molecular charge distribution (Mulliken atomic charges), FT-IR spectra, molecular electrostatic potential map (MEP), HOMO-LUMO energies, dipole moments, total energies and electronic structure parameters of the optimized structure were calculated. The calculated values for both methods were compared and analyzed.

Keywords

HF, DFT, MEP, FT-IR

4-buthoxyphenyl 4’-hexylbenzoate Sıvı Kristal Molekülünün Geometrik Yapısının İncelenmesi

Abstract

Bu çalışmada, tek eksenli moleküler simetriye sahip bir termotropik nematik sıvı kristal olan BPHB (4-buthoxyphenyl 4’-hexylbenzoate) molekülünün geometrisi optimize edilmiştir ve spektral analizleri yapılmıştır. Bu amaçla Gaussian09 yazılım paketi ve GaussView 5.0 grafik ara yüz yazılım programları kullanılmıştır. Hesaplamalar Hartree-Fock HF/6-31G(d,p) ve yoğunluk fonksiyonel teorisi DFT/B3LYP/6-31G(d,p) yöntemleriyle gerçekleştirilmiştir. Optimize edilen yapının moleküler ve termodinamik yapısal parametreleri (elektronik özellikler, elektron ilgisi, elektronegatiflik, moleküler sertlik ve yumuşaklık, elektrofilik indeks, kimyasal potansiyel gibi), moleküler yük dağılımı (Mulliken atomik yükleri), FT-IR spektrumları, moleküler elektrostatik potansiyel haritası (MEP), HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri ve elektronik yapı parametreleri hesaplanmıştır. Her iki yöntem için hesaplanan değerler karşılaştırılarak analiz edilmiştir.

Keywords

HF, DFT, MEP, FT-IR

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