Conformational Analysis, Structural and Vibrational Investigations of trans–2–Chlorocinnamic Acid and trans–4–Chlorocinnamic Acid

The various conformers and the exact geometry of the more stable conformer of trans 2-chloro- and trans-4-chlorocinnamic acids have been determined by analysing the potential energy profile of the compounds

L. Devi; V. Arjunan; M. K. Marchewka; S. Mohan

2017

Scholarcy highlights

  • The various conformers and the exact geometry of the more stable conformer of trans 2-chloro- and trans-4-chlorocinnamic acids have been determined by analysing the potential energy profile of the compounds
  • The s–cis orientation of the carbonyl group and the C=C bond appears as the only stable structure in 2CCA and is more stable by 0.6648 kcal mol–1 than the corresponding s–trans conformation
  • In 4CCA, the s–cis conformer is more stable than the s–trans conformer by 0.8939 kcal mol–1
  • The bond distances, bond angles, dihedral angles, the kinetic and thermodynamic stability of the molecule, global and local reactivity parameters, the energy gap between the frontier molecular orbitals, the probable electronic transitions and bonding concepts of the compounds are elaborated in the present investigation
  • The global and local reactivity descriptors clearly reveals that C9 is more favorable for nucleophilic attack while the ring carbon atoms are favorable for both electrophilic and nucleophilic attack
  • John Wiley & Sons, New YorkGoogle Scholar

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