Güventürk UĞURLU

Theoretical Investigation of The Molecular Structure, Conformational and Nonlinear Optical Properties of Picolinic Acid and Its Derivatives

Bu çalışmada, Pikolinik asit (PAA), pikolinamid (PAA) ve pikolinik asit hidrazid (PAH) moleküllerinin taban (temel) durum geometrik enerjisini, dipol momenti (?), polarizebilitesi (?) ve hiperpolarizebilitesini (?) belirlemek için ab-initio Hartree-Fock (HF) ve Becke-3-Lee-Yang-Parr (B3LYP) hibrit fonksiyonelli Yoğunluk Fonksiyoneli Teorisi (DFT) ile 6-311++G(d,p) temel seti kullanılarak hesaplamalar yapılmıştır. 1H ve 13C NMR kimyasal kayma hesaplamaları GIAO yaklaşımına göre B3LYP/6-311+G (2d, p) ve HF/6-31G (d) yöntemleri ile yapılmıştır. Ayrıca, her molekül için, EHOMO (en yüksek dolu moleküler orbital enerjisi) ve ELUMO (en düşük boş moleküler orbital enerjisi), ELUMO-EHOMO enerji gap (?Eg), dipol momenti (?), polarizebilite (?) ve hiperpolarizebilite (?) değerleri torsiyon açının fonksiyonu olarak araştırıldı. Bunlara ek olarak, Konformerler arasındaki hesaplanmış torsiyonal potansiyelleri, bariyer yükseklikleri ve enerji farkları tartışıldı. Çalışılan moleküllerin trans-konformerlerinin konformerler arasında en kararlı oldukları bulundu. Cis-konformers durumunda potansiyel bariyer yüksekliğinin DFT / B3LYP/6-311 ++ G (d, p) yönteminde 13.24, 10.69 ve 9.56 olduğu, HF / 6-311++G (d, p) yönteminde ise 13.53, 10.94 ve 10.55 kkal / mol olduğu sırasıyla bulunmuştur. Çalışılan molekülün yapısal parametreleri, literatürde verilen verilerle karşılaştırılmıştır

Pikolinik Asit ve Türevlerinin Moleküler Yapısının, Konformasyonel ve Doğrusal Olmayan Optik Özelliklerinin Teorik Olarak İncelenmesi

In this paper, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT), using Becke-3–Lee–Yang–Parr (B3LYP) hybrid density functional, calculations have been performed to characterize the ground state geometrical energy, the dipole moment (μ), polarizability (α), the hyperpolarizability (β) of picolinic acid (PA), picolinamide (PAA) and picolinic acid hydrazide (PAH) molecules using the 6-311++G (d, p) basis set. The 1H and 13C NMR chemical shifts were calculated by GIAO approach by using B3LYP/6-311+G(2d, p) and HF/6-31G(d) level of theory. Also, EHOMO (the highest occupied molecular orbital energy), ELUMO (the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (ΔEg), the dipole moment (μ), polarizability (α) and the hyperpolarizability (β) are investigated as a function of the torsional angle, for each molecule. In addition, the trends in the calculated torsional potentials, barrier heights and energy differences between conformers are discussed. The trans-conformers of the studied molecules were found to be most stable among their conformers. The potential barrier height of cis- conformers are at 13.24, 10.69, and 9.56 with DFT/B3LYP level of the theory 6-311++G (d, p) basis set and at the HF/6-311++ G (d, p) 13.53, 10.94, and 10.55 kcal/mol, respectively. The structural parameters of the studied molecule compared with the data given in the literature

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