Computational Investigation of the Effect of Changes in Halogenated on Factors in Nano-Carriers of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride and C60

• Main Author: Omid Aminian
• Format: Article
• Language: English
• Published: Iranian Chemical Science and Technologies Association 2016-11-01
• Series: International Journal of New Chemistry
• Subjects: 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride ; fullerene ; participation of atomic orbital
• Online Access: http://www.ijnc.ir/article_34990.html

In this study, the drug combination of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride or Procychelidine was applied on fullerene and its dual halogen derivatives were optimized in the position of carbon 62. In this study, using initial computation methods, the rate of participation of atomic orbitals and hybrid coefficients in adjacent adjacent atoms was calculated, and the Procyclidine 2X-C60 composition was studied by varying substitutions such as Br, Cl, F. The results indicate the change in the rate of orbital participation and the degree of sustainability affected by these changes in this link