查看文章

The vibrational frequencies for the fundamental modes and the low lying states of carvacrol and eugenol in gas phase have been calculated at DFT ab initio level. The calculated vibrational frequencies of carvacrol and eugenol were further compared to assess their reactivity. It was found that eugenol is more reactive than carvacrol, which was evident from the higher frequencies of OH stretching in carvacrol as compared to eugenol. This could be because of the presence of one of the most prominent reactive site in both the molecules. The same observation was also confirmed when we compared the bond length and ADMP calculations with DFT (B3LYP) at 6 311G (d, p) level, which is further suggestive of the higher reactivity of Eugenol over Carvacrol. Therefore Eugenol could have predominant role to cure various diseases as it is known to possess several pharmacological properties such as anaesthetic, antioxidant, antimicrobial, anti inflammatory, anticarcinogenic, antifumigant, and antirepellent etc.