Structural modification of aspirin to design a new potential ...
网页2020年3月4日 · The dipole moment of Asp is 4.456 Debye where A13 shows the highest dipole moment (7.049 Debye) due to the presence of electronegative nitrogen and oxygen atoms in the structure which can contribute for better …
Computational analysis of aspirin - ScienceDirect
网页2022年3月5日 · According to the DFT calculations, the dipole moment of the fully optimized ground state geometry of Phase/Form I of aspirin is 2.836988 Debye. The energies of the frontier molecular orbitals for the highest occupied molecular orbital (HOMO) and lowest lying unoccupied molecular orbital (LUMO) are about –7.38 and –1.93 eV, respectively ...
A theoretical study of potential energy surface and ... - ScienceDirect
网页2022年9月1日 · In this work, the potential energy surface, frontier molecular orbitals, electric charges distribution, and the dipole moment (μ) of aspirin were studied, through HF and DFT calculations. Furthermore, the NBO analysis, molecular electrostatic potential, and electric charges distribution of the studied compound were considered at the B3LYP/aug ...
Aspirin - ScienceDirect
网页1979年1月1日 · This chapter presents the nomenclature, physical properties, synthesis, and methods of analysis of aspirin. Aspirin is acetylsalicylic acid, or salicylic acid acetate and 2-(acetyloxy)-benzoic acid. Aspirin is a white, crystalline powder. It is odorless but might have a faint odor of acetic acid.
Physical analysis of aspirin in different phases and states using ...
网页2024年6月15日 · This study analyzed the aspirin molecule (C9H8O4) using Density Functional Theory (DFT) on Gaussian 09W software. First, the structure of aspirin was optimized using the DFT method with the B3LYP functional and the 6-311+G (d,p) basis set. A global reactivity study was employed to understand the reactivity of aspirin in gas and solvent water ...
A Molecular Study of Aspirin and Tenofovir Using Gold/Dextran ...
网页2022年4月15日 · In this study, we show how surface enhanced Raman spectroscopy (SERS) can be used to monitor the molecular behaviour of aspirin and tenofovir as a means of screening medication for quality control purposes. Gold-coated slides combined with gold/dextran nanoaggregates were used to provide signal enhancement of …
Kinetic, thermodynamic and statistical studies on the inhibition …
网页2008年10月4日 · The kinetic and thermodynamic effects of aspirin and diclofenac on the activity of adenosine deaminase (ADA) were studied in 50 mM phosphate buffer pH = 7.5 at 27 and 37°C, using UV-Vis spectrophotometry and isothermal titration calorimetry (ITC).
Phys. Rev. Lett. 113, 055701 (2014) - Role of Dispersion …
网页2014年7月30日 · Aspirin has been used and studied for over a century but has only recently been shown to have an additional polymorphic form, known as form II. Since the two observed solid forms of aspirin are degenerate in terms of lattice energy, kinetic effects have been suggested to determine the metastability of the less abundant form II.
(PDF) Effects of solvent polarity on solvation free energy, dipole ...
网页2017年2月1日 · The dipole moment of aspirin was found to be increased when going from non-polar to polar solvents. The dipole moment of aspirin was higher in different solvents than that of the gas phase....
Aspirin | C9H8O4 | CID 2244 - PubChem
网页Aspirin is a Nonsteroidal Anti-inflammatory Drug and Platelet Aggregation Inhibitor. The mechanism of action of aspirin is as a Cyclooxygenase Inhibitor. The physiologic effect of aspirin is by means of Decreased Prostaglandin …