Polycyclic aromatic hydrocarbons quantitative structure–activity relationship model based on quantum chemical parameters through density functional theory

2014 ◽  
Author(s):  
Yu Li ◽  
Xiaoyu Cai ◽  
Yaling Zeng ◽  
Long Jiang
Keyword(s):  
Aromatic Hydrocarbons ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantitative Structure Activity Relationship ◽  
Chemical Parameters ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Structure Activity ◽  
Relationship Model ◽  
Polycyclic Aromatic

scholarly journals SYNTHESIS, STRUCTURE, TAUTOMERISM AND INVESTIGATION OF SOME QUANTUM CHEMICAL PARAMETERS OF COMPOUND 2-(4,6-DIOXO-1,3,5-TRIAZINAN-2- YLIDENE)HYDRAZINECARBOXYAMIDE

2020 ◽  
Vol 5 (7(76)) ◽  
pp. 65-68
Author(s):  
Bakhtiyor Ganiyev ◽  
Bako Umarov ◽  
Gulyayra Kholikova ◽  
Furqat Salimov ◽  
Ferangiz Aslonova
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Elemental Analysis ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Parameters ◽  
Dft Methods ◽  
Functional Theory ◽  
Quantum Chemical Parameters ◽  
Composite Methods

This article describes the synthesis and tautomerism of 2- (4,6-dioxo-1,3,5-triazinan-2-ylidene) hydrazinecarboxyamide. The synthesized compound was investigated using elemental analysis methods, and quantum chemical calculations performed in ChemCraft 1.8 and Gaussian programs. Composite methods of the Gaussian family (G4) and density functional theory (DFT) methods (BLYP / 6-311 + G (d, p)) were used. The data obtained indicate that the BLYP / 6-311 + G (d, p) well suited for describing such systems in order to save 66 machine resources. Based on the calculated resistance series, it was established that the main form is diketoenolform.

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