Molecular structure-associated pharmacodynamic investigation on benzoyl peroxide using spectroscopic and quantum computational tools

Abstract

The pharmacodynamic activity on the organic structure of benzoyl peroxide has been analysed by molecular spectroscopical tools (IR, Raman, nuclear magnetic resonance and UV-visible). Simultaneously, the results obtained in the experimental process are verified by performing Quantum Gaussian computational calculations with higher-order basis sets. The actual positions of internal compositions and purity of the compound are verified with the observations of fundamental and group frequency of the recorded pattern of the FT-IR and FT-Raman spectra. The chemical environment of different carbons existing in various entities for approving a drug property is keenly identified and distinguished. The energy level degeneracy among different Frontier molecular orbitals is viewed from the orbital overlapping interaction contour. The biological activity of the present compound is emphasized and correlated with the hyperpolarizability profile of the internal coordinate system of a molecular structure arrangement. The involvement of non-bonding molecular orbital for the inducement of drug reactivity is monitored from the observation of cluster electron transitions. The Gibbs energy for chemical reaction with augmented temperature is relatively discussed, and the continuum of chemical reaction is observed.

Crystal property and spectroscopic investigation on electro-optic and physico-chemical properties of NLO crystal; 3-(3,4-Dihydroxyphenyl)-L-Alanine

“…Generally, in aromatic case with substitutions, the chemical shift of core carbons of ring is always observed greater than 100 ppm [26]. In this case, the benzene was triply substituted hexagonal ring in which, except C1, C4 and C6, all the core carbons like C2, C3 and C5 were shifted chemically by 126, 132 and 131 ppm (Expt.-121, 128 and 138 ppm) respectively.…”

A Method to Improve the Characteristics of EPDM Rubber Based Eco-Composites with Electron Beam

“…Thus, this includes C-H stretching vibration (2918 and 2850 cm −1 ) [63][64][65][66][67], C=C stretching vibration (1630 cm −1 ) [68][69][70], CH2 bending and rocking vibrations (1460 and 720 cm −1 ) [64][65][66][67], and CH3 bending vibration (1376 cm −1 ) [64][65][66][67]. In Figure 8, all fingerprints of dibenzoyl peroxide were found including a weak absorption band in the region 950-800 cm −1 due to the O-O stretching vibration, a strong band at 1775 cm −1 (saturated aliphatic) due to the C=O stretching vibration, and a band between 1300-1050 cm −1 due to the C-O stretching vibrations emphasizing its domination over the O-O bond [71].…”

“…The main chemical components of wood sawdust are carbon (60.8%), hydrogen (5.2%), oxygen (33.8%), and nitrogen (0.9%) [72,73]. Cellulose (38%-50%) is the one that gives the wood stiffness 8, all fingerprints of dibenzoyl peroxide were found including a weak absorption band in the region 950-800 cm −1 due to the O-O stretching vibration, a strong band at 1775 cm −1 (saturated aliphatic) due to the C=O stretching vibration, and a band between 1300-1050 cm −1 due to the C-O stretching vibrations emphasizing its domination over the O-O bond [71].…”

“…The band assignments in EPDM-P-S and EPDM-EB-S samples from the FTIR spectra presented above are listed in Table 1. O-H stretching vibration (3300-4000 cm −1 ) from wood sawdust/cellulose [62] 2918 C-H stretching vibration (2800-3000 cm −1 ) from EPDM [64][65][66][67] 2850 (EPDM-P-S, EPDM-EB-S) C-H stretching vibration (2800-3000 cm −1 ) from EPDM [64][65][66][67] and wood sawdust (polysaccharides/cellulose) [62] 1775 cm −1 (EPDM-P-S) C=O stretching vibration in P [71] 1730-1740 (EPDM-P-S, EPDM-EB-S)…”

Pharmaceutical property interpretation and biological property study on Ethionamide using quantum spectroscopic and computational tools

“…The Mulliken-charged distribution usually detailed the charge depletion taking place among the inter-mole cular bonds that assisted to study the chemical reaction stream which facilitated to induce the drug chemical mechanism of action [11]. It is a molecular charge displacement due to the chemical restoring energy or chemical equilibrium enforcement of molecules.…”