Title of article :
Computational investigation of stability and 14N NQR parameters of tautomers of 7-amino-1,3-dioxo-2,5-diphenyl-2,3-dihydro-1H,5H-pyrazolo[1,2-a][1,2,4] triazole-6-carbonitrile
Author/Authors :
Khanjari, Zohreh Department of Chemistry - Islamic Azad University Karaj Branch, Karaj , Mohtat, Bita Department of Chemistry - Islamic Azad University Karaj Branch, Karaj , Ghiasi, Reza Department of Chemistry - Islamic Azad University East Tehran Branch, Tehran , Djahaniani, Hoorieh Department of Chemistry - Islamic Azad University East Tehran Branch, Tehran , Kargar Behbahani, Farahnaz Department of Chemistry - Islamic Azad University Karaj Branch, Karaj
Abstract :
This research examined the tautomerization of a 7-amino-1,3-dioxo-2,5-diphenyl-2,3-dihydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile at CAM-B3LYP/6-311G (d,p) level of theory. The total energy, relative energy and dipole moment values of these molecules was investigated. Moreover, NBO analysis was used to illustrate the hyperconjugative anomeric effect on the conformers. 14 NQR parameters of the tautomers were illustrated. Electric field gradient tensors (qxx, qyy,qzz), nuclear quadrupole coupling constant (zz, yy, xx), asymmetry parameter (), nuclear quadrupole resonance frequencies (+, -, 0) values were estimated.
Keywords :
Tautomerism , Atomic Polar Tensors (APT) , Thermodynamics parameters , 14 NQR parameters
Journal title :
Iranian Journal of Organic Chemistry
