Nano Physical and Thermochemical Parameters Investigation of Antioxidant and Antimicrobial Properties of Rosemary and Gossypium

It dovetails our recent work of electron transfer pathways on Carnosol, Carnosic acid Desoxyhemigossypol and Ancistroquinone as a biological active compound of Rosemary and Gossypium in different replacement of halogen atoms that is a fundamental step in constructing a knowledge base which will ultimately be of use in many cases. Carnosol, Carnosic acid Desoxyhemigossypol and Ancistroquinone and its replacements have modeled utilizing DFT calculation at B3LYP level by 6-31G* basis set and a pseudo potential level for halogen atoms. Optimization electronic effects, such as stability energy, Thermodynamic properties and magnetic tensors, atomic charge, band gap between LUMO(the lowest unoccupied molecular orbital) and HOMO(the highest occupied molecular orbital) and total dipole moment of Carnosol, Carnosic acid Desoxyhemigossypol and Ancistroquinone and different replacement of halogen atoms have been calculated. A relatively large set of optimization procedure has been used to proof whether the resulting converged structure correspond to global minima at B3LYP/6-31G* level via thermodynamic data. Also, Carnosol, Carnosic acid Desoxyhemigossypol and Ancistroquinone and their replacements have been displayed by different spectrum of NMR/GIAO approximation, which appears the results of the determination of the number of active electronegative atoms in Carnosol, Carnosic acid Desoxyhemigossypol and Ancistroquinone.

کلیدواژه ها:

Carnosol electronegative atoms ، thermodynamic properties ، HOMO-LUMO