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

Pınar Özden

Makale detayları

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

Yazarlar:

Pınar Özden

Yayıncı:

Igdir University

Ana Başlıklar:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 4, pp.2604-2615

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

Türkçe

Document ID (Org No.):

2001302947

pISSN:

2536-4618

Anahtar kelimeler:

Özet:

 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 HF6-31Gd,p and density functional theory DFTB3LYP6-31Gd,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.

 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 HF6-31Gd,p and density functional theory DFTB3LYP6-31Gd,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.

 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 HF6-31Gd,p and density functional theory DFTB3LYP6-31Gd,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.

 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 HF6-31Gd,p ve yoğunluk fonksiyonel teorisi DFTB3LYP6-31Gd,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.

Makale detayları

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

Yazarlar:

Pınar Özden

Yayıncı:

Igdir University

Ana Başlıklar:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 4, pp.2604-2615

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

Türkçe

Document ID (Org No.):

2001302947

pISSN:

2536-4618

HF

DFT

MEP

FT-IRHF

DFT

MEP

FT-IR

Sayı

Makale detayları

Yazarlar: Pınar Özden

Yayıncı: Igdir University

Ana Başlıklar: Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi: Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 4, pp.2604-2615

Belge Tipi: Makale

Yayın Tarihi: 1/2023

Belge Dili: Türkçe

Document ID (Org No.): 2001302947

pISSN: 2536-4618

Sayı

Yazarlar:

Pınar Özden

Yayıncı:

Igdir University

Ana Başlıklar:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.13 Issue 4, pp.2604-2615

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

Türkçe

Document ID (Org No.):

2001302947

pISSN:

2536-4618