Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets

Hilal MEDETALİBEYOĞLU; Haydar YÜKSEK

doi:https://doi.org/10.35193/bseufbd.567808

Makale detayları

Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets

Yazarlar:

Hilal MEDETALİBEYOĞLU | Haydar YÜKSEK

Yayıncı:

Bilecik Seyh Edebali University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Bilecik Seyh Edebali University Journal of Science 2019 Vol.6 Issue , pp.74-98

Belge Tipi:

Makale

Yayın Tarihi:

9/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000891719

Sıklık:

İki Yıllık

eISSN:

2458-7575

DOI:

https://doi.org/10.35193/bseufbd.567808

Anahtar kelimeler:

Özet:

 





In
this paper, firstly the synthesis, FT-IR, NMR chemical shifts, UV–Vis spectral values of 3-benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (1) have been investigated. Later, this molecule was optimized by using
B3LYP and HF methods with 6-311G(d)/3-21G basis sets. Electronic and
thermodynamic parameters, geometric and structural properties, HOMO-LUMO energy
values, the molecular electrostatic potential (MEP) and Mulliken atomic charges
of titled molecule have been carried out. 1H-NMR and 13C-NMR
isotropic shift values of this molecule (in DMSO solvent and in the ground
state) were performed by GIAO method. The
geometric and spectroscopic parameters of titled molecule were performed by
using density functional (DFT/B3LYP)
and Hartree–Fock methods (HF) with the 6-311G(d) and 3-21G basis sets. Also, the
determination of FT-IR values was used the veda4f software program. The UV-vis
data (ethanol) were calculated and all spectral parameters were compared with
experimental data. 




.

 


In this paper, firstly the
synthesis, FT-IR, NMR
chemical shifts, UV–Vis spectral
values of 3-benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (1) have
been investigated. Later, this molecule was
optimized by using B3LYP and HF methods with 6-311G(d)/3-21G basis sets.
Electronic and thermodynamic parameters, geometric and structural properties,
HOMO-LUMO energy values, the molecular electrostatic potential (MEP) and
Mulliken atomic charges of titled molecule have been carried out. 1H-NMR
and C-NMR isotropic shift values of this molecule (in DMSO solvent
and in the ground state) were performed by GIAO method. The geometric and spectroscopic parameters of titled molecule were
performed by using density
functional (DFT/B3LYP) and Hartree–Fock methods (HF) with the 6-311G(d) and
3-21G basis sets. Also, the determination of FT-IR values was used the
veda4f software program. The UV-vis data (ethanol) were calculated and all
spectral parameters were compared with experimental data. 

.

Makale detayları

Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets

Yazarlar:

Hilal MEDETALİBEYOĞLU | Haydar YÜKSEK

Yayıncı:

Bilecik Seyh Edebali University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Bilecik Seyh Edebali University Journal of Science 2019 Vol.6 Issue , pp.74-98

Belge Tipi:

Makale

Yayın Tarihi:

9/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000891719

Sıklık:

İki Yıllık

eISSN:

2458-7575

DOI:

https://doi.org/10.35193/bseufbd.567808

4-Amino-1H-1 2 4-Triazole

6-311G(d)

3-21G

GIAO

B3LYP

HF

Sayı

Makale detayları

Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets

Yazarlar: Hilal MEDETALİBEYOĞLU | Haydar YÜKSEK

Yayıncı: Bilecik Seyh Edebali University

Ana Başlıklar: Astronomi ve ilgili bilimler

Dergi: Bilecik Seyh Edebali University Journal of Science 2019 Vol.6 Issue , pp.74-98

Belge Tipi: Makale

Yayın Tarihi: 9/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000891719

Sıklık: İki Yıllık

eISSN: 2458-7575

DOI: https://doi.org/10.35193/bseufbd.567808

4-Amino-1H-1 2 4-Triazole

6-311G(d)

3-21G

GIAO

B3LYP

HF

Sayı

Yazarlar:

Hilal MEDETALİBEYOĞLU | Haydar YÜKSEK

Yayıncı:

Bilecik Seyh Edebali University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Bilecik Seyh Edebali University Journal of Science 2019 Vol.6 Issue , pp.74-98

Belge Tipi:

Makale

Yayın Tarihi:

9/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000891719

Sıklık:

İki Yıllık

eISSN:

2458-7575

DOI:

https://doi.org/10.35193/bseufbd.567808