Record Details

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

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Computational investigation of the solvent and temperature effects on the tautomerization of 7-amino-1,3-dioxo-2,5-diphenyl-2,3-dihydro-1H, 5H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile
 
Creator Khanjari, Zohreh
Mohtat, Bita
Ghiasi, Reza
Djahaniani, Hoorieh
Behbahani, Farahnaz Kargar
 
Subject Tautomerism
solvent effect
temperature effect
thermodynamics parameters
rate constant
 
Description 617-622
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-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile at CAM-B3LYP/6-311G (d,p) level of
theory. The selected solvents are n-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 (G andH) 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.
 
Date 2022-07-05T10:50:59Z
2022-07-05T10:50:59Z
2022-06
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60033
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.61(06) [June 2022]