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<p>Computational investigation of the solvent and temperature effects on the tautomerization of 7-amino-1,3-dioxo-2,5-diphenyl-2,3-dihydro-1<em>H</em>, 5<em>H</em>-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile</p>

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Title Statement <p>Computational investigation of the solvent and temperature effects on the tautomerization of 7-amino-1,3-dioxo-2,5-diphenyl-2,3-dihydro-1<em>H</em>, 5<em>H</em>-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile</p>
 
Added Entry - Uncontrolled Name Khanjari, Zohreh ; Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
Mohtat, Bita ; Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
Ghiasi, Reza ; Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
Djahaniani, Hoorieh ; Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
Behbahani, Farahnaz Kargar; Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
 
Uncontrolled Index Term Tautomerism, solvent effect, temperature effect, thermodynamics parameters, rate constant
 
Summary, etc. <p style="text-align: justify;">This research examines the effects of solvent polarity and temperature on the tautomerization of 7-amino-1,3-dioxo-2, 5-diphenyl-2,3-dihydro-1<em>H</em>,5<em>H</em>-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents are <em>n</em>-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects have been examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects have been explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (DG andDH) on the dielectric constants of solvents have also been tested. Specifically, the temperature dependencies of the thermodynamics parameters have been studied within 100-1000 K range. The rate constant of the tautomerism reaction is computed from 300 to 1200 K, in the gas phase.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2022-07-05 16:01:12
 
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http://op.niscair.res.in/index.php/IJC/article/view/64210
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 6 (2022): Indian Journal of Chemistry-(IJC)
 
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