Skip to main content
padlock icon - secure page this page is secure

The Effect of Solvent on Tautomerization of 4-bromo Substituted 1HPyrazoles: Density Functional Theory Study

Buy Article:

$68.00 + tax (Refund Policy)

Density functional theory was used to study the tautomerization of 4-bromo substituted 1Hpyrazoles in different solvents. Mechanism and transition state structures of five tautomeric reactions were detected using quadratic synchronous transit with B3LYP method. The effect of solvent was considered with PCM method. We have found that the tautomerization is done through the transferring of hydrogen atoms between two nitrogen atoms in all tautomeric reactions. Also, it was found that the tautomeric reaction rate is dependent on solvent and reach to constant value for solvents with dielectric constant of greater than 8.93. Moreover, we found that the effect of solvent on equilibrium constant is dependent on considered molecules.
No References
No Citations
No Supplementary Data
No Article Media
No Metrics

Keywords: Ab initio; Gibbs free energy; density functional calculations; equilibrium constant; kinetics

Document Type: Research Article

Publication date: January 1, 2015

More about this publication?
  • Letters in Organic Chemistry publishes original letters on all areas of organic chemistry including synthesis, bioorganic, medicinal, natural products, organometallic, supramolecular, molecular recognition and physical organic chemistry. The emphasis is placed on publishing quality papers very rapidly. Letters are processed rapidly and take full advantage of the Internet technology both for the submission and the review of the manuscripts.
    The journal is essential reading for all organic chemists both in academia and industry.
  • Editorial Board
  • Information for Authors
  • Subscribe to this Title
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more