|
Ab-initio study of vibrational spectra revealed the better reactive potential of Eugenol over Carvacrol: Bioactive compounds derived from Ocimum tenuiflorum (Tulsi)
|
|
| Author:
|
ANUPAM SHARMA, O. P. SINGH, A. K. SHARMA, ANIL KUMAR, ANIL K. SHARMA
|
| Abstract:
|
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 O-H 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.
|
| Keyword:
|
Vibrational frequencies; DFT; Carvacrol; Eugenol; IR; Bond length
|
| EOI:
|
-
|
| DOI:
|
https://doi.org/10.31838/ijpr/2019.11.01.014
|
| Download:
|
Request For Article
|
|
|