Quantum Chemical Calculation of Conformation, Vibration, Geometric and Electronic Properties of 2,3,4-Trihydroxybenzoic Acid Molecule

Year 2019, Volume: 6 Issue: 2, 99 - 110, 27.12.2019

Güventürk Uğurlu

Abstract

To obtain the groud state geometry of the 2,3,4-Trihydroxybenzoic acid molecule, potential energy surface of the molecule as a function of the two main dihedral angles, C2-C1-C7-O5 and C3-C2-O1-H, was obtained by using the density functional theory DFT/B3LYP method with 6-31G.basis set. The geometry optimization calculations of the lowest energy conformations on the potential energy surface were made and the ground state geometry of the molecule was determined. Using this structure, the geometry of the molecule, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbitals (LUMO), harmonic vibration waves, linear optical properties (polarizability) and nonlinear optical properties (NLO) (hyperpolarizability) values has been examined using Gaussian 09W program. Structural and electronic properties of the studied molecule were examined using ab initio Hartree Fock (HF) method and density functional DFT/B3LYP method using 6-311++G (d,p) the base set.The energy range (∆E = ELUMO-EHOMO) and electronics (electronegativity, chemical softness and hardness properties) of the molecule were determined using EHOMO and ELUMO energy values of the molecule. The total energy distribution (TED) of the 2,3,4-trihydroxybenzoic acid molecule was calculated in VEDA4f program. The energy gap values of ground state geometry of the molecule were calculated as 4.72 with B3LYP/6-311++G(d, p) and 9.95 eV at HF/6-311++G(d,p) methods, respectively. The structural parameters of the 2,3,4-trihydroxybenzoic acid molecule calculated in both methods were compared with the previous experimental data on the molecule and a good agreement was found between the structural parameters.

Keywords

2, 3, 4-Trihydroxybenzoic Acid, Potential anergy surface, NLO Properties, DFT/B3LYP, HF

2,3,4-Trihidroksibenzoik Asit Molekülünün Konformasyon, Titreşim, Geometrik ve Eletronik Özeliklerinin Kuantum Kimyasal Hesaplanması

Abstract

2,3,4-Trihidroksibenzoik asit molekülünün temel hal geometrisini elde etmek için, molekülün potansiyel enerji yüzeyi C2-C1-C7-O5 ve C3-C2-O1-H iki dihedral açının fonksiyonu olarak, yoğunluk fonksiyoneli teorisi DFT/B3LYP yöntemi ile 6-31G baz seti kullanılarak elde edildi. Potansiyel enerji yüzeyi üzerindeki en düşük enerjili konformasyonların geometri optimizasyon hesaplamaları yapılarak, molekülün temel hal geometrisi saptandı. Bu yapı kullanılarak, molekülün geometrisi, en yüksek dolu moleküler orbital (HOMO), en düşük boş moleküler orbitallerin (LUMO) enerjileri, harmonik titreşim dalga sayıları, lineer optik özellikler (polarizebilite) ve lineer olmayan optik özellikleri (NLO) (hiperpolarizebilite) Gaussian 09W programı kullanılarak incelendi. Çalışılan molekülün yapısal ve elektronik özellikleri, ab initio Hartree Fock (HF) metodu ve yoğunluk fonksiyoneli DFT/B3LYP metodu 6-311++G(d,p) taban kümesi kullanılarak incelendi Molekülün EHOMO ve ELUMO enerji değerleri kullanılarak, enerji aralığı (∆E = ELUMO -EHOMO) ve elektronik (elektronegativite, kimyasal yumuşaklık ve sertlik özellikleri) belirlendi. 2,3,4-Trihidroksibenzoik asit molekülünün titreşim modlarının işaretlenmesi toplam enerji dağılımı (TED) VEDA4f programında hesaplandı. Molekülün denge durumu (taban hali) enerji aralığı değerleri sırasıyla, B3LYP/6-311++ G(d,p) metodu ile 4.72 ve HF/6-311++G(d,p) metodu ile 9.95 eV olarak hesaplandı. Her iki metotta hesaplanan 2,3,4-Trihidroksibenzoik asit molekülünün yapısal parametreleri, molekülle ilgili daha önce yapılmış deneysel çalışma verileri ile karşılaştırıldı ve yapısal parametreler arasında iyi bir uyum olduğu görüldü.

Keywords

2, 3, 4-Trihidroksibenzoik asit, Potansiyel enerji yüzeyi, NLO Özellikleri, DFT/B3LYP, HF

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