Conformational, structural and vibrational studies of estragole

Experimental IR, Raman, and UV-Vis Spectra DFT Structural and Conformational Studies: Bioactivity and Solvent Effect on Molecular Properties of Methyl-Eugenol

“…These frequencies are correlated to the observed frequencies 995(IR)/994(R), 913(IR)/923(R), and 601(IR)/596(R) cm −1 , respectively. The present assignments for the allyl group modes are in agreement with the corresponding assignments reported earlier [ 18 , 20 , 21 ].…”

“…The nine internal modes, namely υ s (a′), υ as (a″), υ as (a′), δ as (a′), δ as (a″), δ s (a′), ρ(a′), ρ (a″), and τ(CH 3 ) of the CH 3 groups attached to the C 3 and C 4 atoms, are computed to be 2867/2870, 2922/2924, 2993/2993, 1466/1467, 1454/1455, 1447/1438, 1175/1180, 1139/1139, and 225/250 cm −1 , respectively. The magnitudes of the computed frequencies for the CH 3 groups of ME agree within ±15 cm −1 with those of anisole and estragole [ 20 ] and eugenol [ 21 ], excepting the mode τ(CH 3 ).…”

“…Vibrational analysis has been made in light of the computed vibrational spectra and related quantities for the allyl and methoxy-benzenes. To correlate the experimental and computed scaled frequencies, help has also been taken from the vibrational assignments of the observed frequencies for the allyl-benzene (AB) [ 18 ], anisole [ 19 ], estragole (EG) [ 20 ], and eugenol (EU) [ 21 ] molecules. In order to correlate the normal modes of the phenyl ring moiety with benzene, the form of a normal mode, observed from the animation available with the Gauss View 05 software and the PEDs, was of considerable help.…”

“…There is no observed frequency for the mode υ s (a′) in both the IR and Raman spectra of ME. For benzene derivatives with a methoxy group {anisole [ 19 ], EG [ 20 ], and EU [ 21 ]}, two frequencies are observed around 2835 and 2900 cm −1 , which are explained to arise due to the Fermi resonance (FR) between the fundamental mode υ s (CH 3 ) and the 1st overtone of the mode δ s (CH 3 ). In the present case, the two frequencies 2834 and 2905/2907 cm −1 are observed in both the IR and Raman spectra.…”

Comparative Study of Useful Compounds Extracted from Lophanthus anisatus by Green Extraction

“…In the case of sample P1, the major component of EO is the retinol, which is vitamin A1, and is mainly used as dietary supplement. Sample P3 contains mainly estragole and eugenol in the same proportion Estragole is one of the natural present phenylpropanoids, having antifungal and antioxidant properties [57]. Eugenol is used in medical applications (as antiseptic, anaesthetic, in dentistry) [58,59].…”