adsorption of citalopram on c60 nanocage as anti-depression drug carriers

In this study, we used the computational process by dft with the b3lyp/6-311+g (d, p) quantum method to discover the reactivity properties and dope and determine the adsorption behavior of citalopram on c60 (ih) as anti-depression drug carriers in the gas phase. we calculated chemical structural parameters such as dipole momentum) 3.7193d) and electronic parameters (σ(6.45), µ(-2.70), ω(16.5), χ(2.70) and η(1.53)) which can determine the chemical reactivity of citalopram. according to the calculated homo(-4.25ev) and lumo(-1.15ev) energy value, citalopram is a stable and chemical active compound and has chemical reactivity. it has six active sides, which lead to adsorb on c60 nanocage as a drug carrier. this surface adsorption helps citalopram transfer to biological systems much better.