Publications by authors named "Sinara F F Santos"
Article Synopsis
- This study investigates the molecular properties and vibrational couplings of two paracetamol analogues, focusing on their E/Z isomers and keto/enol arrangements using Density Functional Theory (DFT).
- DFT findings reveal a significant energy gap (9-11 kcal·mol(-1)) between E and Z isomers and higher barrier heights (16-19 kcal·mol(-1)) for E/Z rearrangement compared to keto/enol isomerization, which is about 10 kcal·mol(-1) higher.
- The research also includes analysis of intramolecular hydrogen bonds and atomic charge distribution to understand the interactions that stabilize each isomer.