Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method

Determining Stable Structure and in Vitro Antiproliferative Properties of a Novel 3‐(2‐((4‐Trifluoromethyl)phenyl)amino)thiazol‐4‐yl)‐2H‐chromen‐2‐one Molecule

“…The other one is the CÀ O single bond. [3,[30][31][32] The coumarin CÀ O stretching modes are observed 1189 cm À 1 in both the IR and Raman spectra. The theoretical values are 1197 cm À 1 for Conf 1 and 1184 cm À 1 for Conf 2.…”

“…Aromatic compounds, especially coumarin derivatives, frequently display several weak bands in the range of 3100-3000 cm À 1 because of aromatic CÀ H stretching vibrations. [3,9,18,27] The range of the CÀ H in-plane bending oscillations is between 1500 and 1100 cm À 1 , while the range of the CÀ H out-of-plane bending oscillations is around 1000 to 675 cm À 1 . [3,9,18,27] The CÀ H stretching oscillations' identifying bands are located in ATC at 3140, 3100, 3060, 3056, 3052, 3051, 3050, 3037, 3027, and 3017 cm À 1 for Conf 1 and 3138, 3074, 3060, 3054, 3053, 3050, 3048, 3037, 3028, and 3025 cm À 1 for Conf 2, respectively.…”

“…In experimental IR and Raman spectra, the predicted wave numbers of CÀ H in-plane bending and CÀ H out-of-plane bending well produced the experimental ones. [3,20,[27][28][29][30][31] There are two types of carbonyl groups in the ATC molecule. The first one is the C=O double bond, which is highly polar and causes a strong absorption peak in the IR spectrum and a weak or medium peak in the Raman spectrum.…”

“…Aromatic compounds, especially coumarin derivatives, frequently display several weak bands in the range of 3100–3000 cm −1 because of aromatic C−H stretching vibrations [3,9,18,27] . The range of the C−H in‐plane bending oscillations is between 1500 and 1100 cm −1 , while the range of the C−H out‐of‐plane bending oscillations is around 1000 to 675 cm −1 [3,9,18,27] …”

“…Compounds derived from coumarin are attributable to numerous biological activities like anticancer, antioxidant, antiviral, anticoagulant, anti‐inflammatory, antimicrobial, and others [2] . Besides their biological assets, coumarins are extensively employed as additives in foods, cosmetics, perfumes, pharmaceuticals, laser dyes, insecticides, optical brighteners, and electroplating adjuvants [3–7] . One derivative of coumarin is 3‐(bromoacetyl)‐coumarin, which has a bromoacetyl group in the 3 position.…”