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

Güventürk UĞURLU; Hacali NECEFOĞLU

Makale detayları

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

Yazarlar:

Güventürk UĞURLU | Hacali NECEFOĞLU

Yayıncı:

Igdir University

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Journal of the Institute of Science and Technology 2018 Vol.8 Issue 2, pp.167-177

Belge Tipi:

Makale

Yayın Tarihi:

6/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000465935

Sıklık:

Üç Aylık

eISSN:

2536-4618

Özet:

 


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.

.

Makale detayları

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

Yazarlar: Güventürk UĞURLU | Hacali NECEFOĞLU

Yayıncı: Igdir University

Ana Başlıklar: Kimya mühendisliği

Dergi: Journal of the Institute of Science and Technology 2018 Vol.8 Issue 2, pp.167-177

Belge Tipi: Makale

Yayın Tarihi: 6/2018

Belge Dili: Türkçe

Document ID (Org No.): 2000465935

Sıklık: Üç Aylık

eISSN: 2536-4618

Sayı

Yazarlar:

Güventürk UĞURLU | Hacali NECEFOĞLU

Yayıncı:

Igdir University

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Journal of the Institute of Science and Technology 2018 Vol.8 Issue 2, pp.167-177

Belge Tipi:

Makale

Yayın Tarihi:

6/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000465935

Sıklık:

Üç Aylık

eISSN:

2536-4618