C-C and C-H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab-initio density functional theory study

Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods

“…Dc. (D) of (Asp, Ibu, Prm, Trm) compounds showed an increase in dipole moment (μ) in the order of (Prm> Ibu> Trm> Asp) see (Tables 2,3) directly proportional to the size of the molecular and the different in geometrical of the studied compounds (21). In addition, there is a decrease in E LUMO and E Gap with an increase in dipole moment (μ).…”

Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods

“…Dc. (D) of (Asp, Ibu, Prm, Trm) compounds showed an increase in dipole moment (μ) in the order of (Prm> Ibu> Trm> Asp) see (Tables 2,3) directly proportional to the size of the molecular and the different in geometrical of the studied compounds (21). In addition, there is a decrease in E LUMO and E Gap with an increase in dipole moment (μ).…”

Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods

“…Dc. (D) of (Asp, Ibu, Prm, Trm) compounds showed an increase in dipole moment (μ) in the order of (Prm> Ibu> Trm> Asp) see (Tables 2,3) directly proportional to the size of the molecular and the different in geometrical of the studied compounds (21). In addition, there is a decrease in E LUMO and E Gap with an increase in dipole moment (μ).…”

Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods

“…Dc. (D) of (Asp, Ibu, Prm, Trm) compounds showed an increase in dipole moment (μ) in the order of (Prm> Ibu> Trm> Asp) see (Tables 2,3) directly proportional to the size of the molecular and the different in geometrical of the studied compounds (21). In addition, there is a decrease in E LUMO and E Gap with an increase in dipole moment (μ).…”