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

Abstract

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 Density

Functional 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 most

stable conformer of molekülünün I was as the C-I form. The dipole moment (µ), polarizability (α) and first order

hyperpolarizability (β), the highest occupied molecular orbital energies (), the lowest unoccupied molecular orbital

energies (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 determined

taking into account these energy values. Besides, 1H-NMR and 13C-NMR chemical shift values according to the

method GIAO by obtained the optimized structure were calculated using B3LYP/311++G (2d,p) and HF/6-31G

levels of theory. The dipole moment values for C-I and C-II conformers are calculated at 2.05 and 2.32 with

DFT/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

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

Abstract

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

için, çalışılan molekülün konformasyon analizi Yoğunluk Fonksiyonel Teorisi (DFT/B3LYP) metodu ile

6-311++G(d,p) temel seti kullanılarak incelendi. Bu molekülün iki kararlı durum konformerleri (C-I ve C-II)

bulundu ve bu konformerler Hartree Fock HF/6-311++G(d,p) ve B3LYP/6-311++G(d,p) teori düzeyinde ve temel

seti ile optimize edildi. Hesaplama sonuçları, I molekülünün en kararlı konformerinin C-I olduğunu gösterdi. Taban

durumundaki C-I ve C-II konformerler için, dipol moment (μ), polarizebilite (α), birinci-derece hiperpolarizebilite

(β), en yüksek dolu molekül orbital enerjileri (), en düşük boş molekül orbital enerjileri () ve enerji farkı () her

iki modelde 6-311++G (d,p) taban seti kullanılarak hesaplanmıştır. Bu enerjiler dikkate alınarak sertlik (η) ve

elektronegatiflik (χ) parametreleri hesaplandı. Ayrıca, elde edilen optimize yapı ile GIAO yöntemine göre 1H-NMR

ve 13C-NMR kimyasal kayma değerleri B3LYP / 311 + + G (2d, p) ve Hartree Fock HF / 6-31G teori düzeyinde

hesaplandı. C-I ve C-II konformerleri için dipol moment değerleri, sırasıyla B3LYP / 6-311 ++ G (d, p) ile 2.05

ve 2.32 ve HF / 6-311 ++ G (d, p) 1.94 ve 2.32 Debye bulundu. I molekülünün yapısal parametreleri, literatürdeki

verilerle karşılaştırıldı.

Keywords

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

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