Porphyrin based channel for separation of proton isotope: A density functional theory study

Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

“…The adsorption energy E ads between the 5F drug and the MB11N12 nanocages and their basis set superposition errors (BSSEs) were calculated by using eqn (1): 55 E ads = E MB11N12-5Fu − ( E MB11N12 + E 5Fu ) + E BSSE Furthermore, to better investigate the impact of the adsorption of the 5Fu drug on the electronic characteristics of MB11N12, some quantum chemical descriptors were calculated using the highest occupied molecular orbital energy E HOMO and the lowest unoccupied molecular orbital energy E LUMO , as shown in eqn (2)–(7): 56 μ = ( E HOMO − E LUMO )/2 η = ( E LUMO − E HOMO )/2 ω = μ 2 /2 η S = 1/2 η Δ N = ( μ MB11N12 − μ 5Fu )/( η MB11N12 + η 5 Fu)In order to test whether the adsorption of the 5F drug on MB11N12 nanocages conforms to thermodynamic laws, the adsorption enthalpy (Δ H ) and the Gibbs free energy changes (Δ G ) at standard temperature and pressure were calculated by eqn (7): 57 Δ H = H MB11N12-5Fu − ( H MB11N12 + H 5Fu )Δ G = G MB11N12-5Fu − ( G MB11N12 + G 5Fu )Then, 56% of the exact HF exchange energy M05-2X 58 double hybrid functional and the 6-31G(d) 59,60 divided valence basis set were used to calculate the solvation free energy ( E solv ) of the complexes in the solvation model based on the density(SMD) solvent model, water ( ε = 78.30) is selected as the solvent, using: 61,62 E solv = E water − E gas where E Solv is the single point energy calculated using the water solvent model and E gas is the single point energy calculated in the gas phase.…”