Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

Docking and Spectral Investigations (Ft-Ir, Ft-Raman, Nmr, Uv-Vis) on 7-Hydroxyl-4-Chromone Using Quantum Computational (Dft) Analysis

“…The slight variation among the CC bond length within the benzene ring is due to the substitutional groups; the OH group at C1 position and pyrone ring fused at C4 and C3. The bond length C3-C4 is observed to be 1.39Å in all the computational method, agreeing with the experimental value [5,16]. The bond length for C1-C6 and C4-C5 are observed to be 1.40Å.…”

“…These slight increases in bond length may be due to the presence of oxygen atoms at C1 and C8 respectively. The CC bonds in the pyrone ring show that the bond length for C4-C8 and C8-C11 are 1.46Å, which means they are purely single bond, while the bond C11-C12 is 1.34Å which is purely double bond [5]. This variation of bond lengths with respect to the benzene ring shows that there is no such conjugation of electrons in this pyrone ring as it is in the benzene ring, which may be due to the presence of two oxygen atoms O13 and O15 in this ring.…”

“…The bond angles around each carbon atom, in both benzene and pyrone rings are expected to be 120 0 due to sp 2 hybridization [5]. In this molecules the bond angles at C2-C1-C6and C3-C4-C8 are observed to be 120 0 as expected, but other bond angles varies between 117 0 to 122 0 , which shows that the bond angles are deviated from the expected value, these are again due to the presence of oxygen atoms in both benzene and pyrone rings, which disturbed the electronic conjugation in both rings, though it is less in benzene ring and high in pyrone ring.…”

“…In the present study, a series of chromone based compounds with different ring substitution patterns are assessed as their free radical ability in order to assume the optimal molecular features associated with this antiradical activity [4]. There were so many studies have been carried and reported [1][2][3][4][5][6][7][8][9][10][11], but spectroscopic studies with the special comparison the quantum computational methods…”

Photophysics of Derivatives of 3-Hydroxybenzo[c]coumarin

“…29,30 Although coumarins have attracted attention for 100 years, 1,21 their optical properties are still puzzling the researchers. 31 From a formal point of view, compound 1 can be considered as the π-expansion of 7-hydroxycoumarins (umbelliferone), [34][35][36][37][38][39][40][41][42][43][44][45][46][47] whereas compound 2 corresponds to the π-expansion of 8-formyl-7-hydroxycoumarin. 48,49 Aldehyde 2 can also be considered as a derivative of 1, with the CHO group substituted in the 4 position (position numbering as in Fig.…”