(1-naftilmetiliden)izonikotinohidrazid molekülünün yapısal ve elektronik özelliklerinin teorik olarak incelenmesi

Bu çalışmada, (1-naftilmetiliden)izonikotinohidrazid molekülünün (I) kararlı konformerlerini belirlemek

Anahtar Kelimeler:

DFT/B3LYP, HF, hiperpolarizebilite, (1-naftilmetiliden)izonikotinohidrazid, polarizebilite.

Theoretical investigation on the structural and electronic properties of (1-naphthylmethylidene)isonicotinohydrazide molecule

In this paper, in order to determine the stable conformers of (1-naphthylmethylidene)isonicotinohydrazide molecule (I), the conformational analysis of the molecule studied was investigated by DensityFunctional Theory (DFT/B3LYP) levels of theory using 6-311++G (d,p) basis set. The two stable states conformers(C-I and C-II) of the this molecule have been found and these conformers were optimized HF/ 6-311++G(d,p)and B3LYP/ 6-311++G(d,p) levels of theory and basis set. The computational results have shown that the moststable conformer of molekülünün I was as the C-I form. The dipole moment (µ), polarizability (α) and first orderhyperpolarizability (β), the highest occupied molecular orbital energies (), the lowest unoccupied molecular orbitalenergies (ELUMO) and energy gap () of C-I and C-II conformers have been calculated by using 6-311++G (d, p)basis set for both models at the ground state. The hardness (η) and electronegativity (χ) parameters were determinedtaking into account these energy values. Besides, 1H-NMR and 13C-NMR chemical shift values according to themethod GIAO by obtained the optimized structure were calculated using B3LYP/311++G (2d,p) and HF/6-31Glevels of theory. The dipole moment values for C-I and C-II conformers are calculated at 2.05 and 2.32 withDFT/B3LYP level of the theory 6-311++G (d, p) basis set and at the HF/6-311++G(d,p) 1.94, and 2.32 Debye,respectively. The structural parameters of molekülünün I compared with data in the literature.

Keywords:

DFT/B3LYP, HF, hyperpolarizability, (1-naphthylmethylidene)isonicotinohydrazide, polarizability,

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