A theoretical study about Substituted effect in current ring and aromaticity with NICS index in nano carrier Xylometazoline drug
Journal Title: International Journal of new Chemistry - Year 2016, Vol 3, Issue 1
Abstract
Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure, or other heart problems. In this report, At the first compounds [C60- Xylometazoline -C65-X] (X=F, Cl, Br) were optimized, then NMR calculations have been done. The results indicate In all noticed carbons atoms Chemical shielding tensor (σ) is lowest and chemical shift tensor(б) is highest in R-F. On the other hand with increasing electroneativity in substituted atom, NICS Index shows this trend: R-F>R-Cl>R-Br. nucleic independent chemical shift (NICS) is considered for Aromaticity. If aromaticity is increased, so , stability is increased and reactivity is increased. All calculations is performed in 6-31g* basis set in HF method and in gas phase.
Authors and Affiliations
Zeinab Ahmadi
Keywords
Related Articles
- EP ID EP46152
- DOI -
- Views 246
- Downloads 0
Determination of Amitriptyline using Bromate-Bromide and two Dyes
Spectrophotometric studies were successfully used in quantitative analysis of Amitriptyline Hydrochloride (ATH) Two new methods using spectrophotometry are described for the determination of (ATH) with potassium bromate...
A Comparative Study of the Carbonyl Positioning Mechanism in the Mn (CO) 5 CH2F and Mn (CO) 5CHF2 Complex through Quantum Chemistry
In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide CO placement in Mn (CO) 5CH2F and Mn (CO) 5CHF2 complexes, and all structures were geometric optimization and the CO...
Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory
In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide placement in the Mn (CO) 5CH2F complex. First, all geometric optimization structures and then CO depositional mechani...
Quantum chemistry studies on reactivity of the 2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Aciddrug linked to to C60
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum c...
PREPARATION AND CHARACTERIZATION OF TiO2 Fe2O3 NANOCOMPOSITE BY SOL GEL METHOD
Nanocomposites have improved aspect ratio and better mechanical properties when compared to the composites which had structures less than 100nm They are 1000 times tougher compared to conventional composites. Besides mec...