Dergiler / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2018 / Cilt: 8 - Sayı: 1
Pikolinik Asit ve Türevlerinin Moleküler Yapısının, Konformasyonel ve Doğrusal Olmayan Optik Özelliklerinin Teorik Olarak İncelenmesi
- Sayfa
- 75–83
- DOI
- —
Özet
Bu çalışmada, Pikolinik asit (PAA), pikolinamid (PAA) ve pikolinik asit hidrazid (PAH) moleküllerinin taban
Abstract
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 groundstate 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) andHF/6-31G (d) level of theory. Also, EHOMO (the highest occupied molecular orbital energy), ELUMO (the lowestunoccupied 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 arediscussed. 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 theory6-311++G (d, p) basis set and at the HF/6-311++ G (d, p) 13.53, 10.94, and 10.55 kcal/mol, respectively. Thestructural parameters of the studied molecule compared with the data given in the literature.