Theoretical and Spectroscopic Studies of (E)-3-Benzyl-4-((4- Isopropylbenzylidene)-Amino)-1-(Morpholinomethyl)-1H-1,2,4- triazol-5(4H)-one Molecule

Gül KOTAN; Haydar YÜKSEK

doi:https://doi.org/10.18596/jotcsa.08773

Article Details

Theoretical and Spectroscopic Studies of (E)-3-Benzyl-4-((4- Isopropylbenzylidene)-Amino)-1-(Morpholinomethyl)-1H-1,2,4- triazol-5(4H)-one Molecule

Authors:

Gül KOTAN | Haydar YÜKSEK

Publisher:

Turkish Chemical Society

Main Topics:

Chemical engineering

Journal:

Journal of the Turkish Chemical Society Section A: Chemistry 2016 Vol.3 Issue 3, pp.381-392

Document Type:

Article

Publication Date:

1/2017

Document Language:

English

Document ID (Org No.):

2000503809

Frequency:

Quarterly

eISSN:

2149-0120

DOI:

https://doi.org/10.18596/jotcsa.08773

Abstract:

 


In this study, 1-(morpholine-4-yl-methyl)-3-benzyl-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (1) was synthesized by the reaction of compound 3-benzyl-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one with morpholine and formaldehyde. The  structure of compound 1 was determined by IR, 1H-NMR, 13C-NMR spectral data. Then, the synthesized compound 1 was optimized by using the B3LYP/6-31G (d,p) and HF/6-31G (d,p) basis sets. 1H-NMR and 13C-NMR isotropic shift values, IR absorption frequencies, bond angles, bond lengths, the HOMO-LUMO energy, electronegativity and mulliken charges were calculated theoretically by using the program package Gaussian G09W. In addition, IR, 1H-NMR, 13C-NMR theoretical spectral data were compared with certain experimental data.

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Article Details

Theoretical and Spectroscopic Studies of (E)-3-Benzyl-4-((4- Isopropylbenzylidene)-Amino)-1-(Morpholinomethyl)-1H-1,2,4- triazol-5(4H)-one Molecule

Authors: Gül KOTAN | Haydar YÜKSEK

Publisher: Turkish Chemical Society

Main Topics: Chemical engineering

Journal: Journal of the Turkish Chemical Society Section A: Chemistry 2016 Vol.3 Issue 3, pp.381-392

Document Type: Article

Publication Date: 1/2017

Document Language: English

Document ID (Org No.): 2000503809

Frequency: Quarterly

eISSN: 2149-0120

DOI: https://doi.org/10.18596/jotcsa.08773

Issues

Authors:

Gül KOTAN | Haydar YÜKSEK

Publisher:

Turkish Chemical Society

Main Topics:

Chemical engineering

Journal:

Journal of the Turkish Chemical Society Section A: Chemistry 2016 Vol.3 Issue 3, pp.381-392

Document Type:

Article

Publication Date:

1/2017

Document Language:

English

Document ID (Org No.):

2000503809

Frequency:

Quarterly

eISSN:

2149-0120

DOI:

https://doi.org/10.18596/jotcsa.08773