Davis Dellaab, Therese; Suresh, C H
(The Royal Society of Chemistry, 2018-09-01)
M06L/6-311++G(d,p)//M06L/6-31G(d,p) level density functional theory studies show that the endohedral
reaction of C60 with X (X = F, Cl, Br, OH, NH2, NO2, CN, and ClO) is exothermic by 37.8–65.2 kcal mol 1.
The exothermic ...