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Theoretical study on alkaloid encapsulating via cyclopentano‐cucurbit[ n ]uril ( n = 8, 10)/graphene oxide heterojunction
Author(s) -
Mehranfar Aliyeh,
Izadyar Mohammad
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26155
Subject(s) - graphene , density functional theory , oxide , molecule , computational chemistry , chemistry , alkaloid , natural bond orbital , heterojunction , materials science , crystallography , nanotechnology , stereochemistry , organic chemistry , optoelectronics
Here, physical chemistry properties of the inclusion complexes of some alkaloids and cyclopentano‐cucurbit[8, 10]urils (Cy‐CB[8, 10]) were investigated via molecular dynamic (MD) simulations and density functional theory (DFT) calculations. The possibility of the heterojunction formation between cyclopentano‐cucurbit[8, 10]urils and graphene oxide was investigated via MD simulation. Based on the results, an effective role of graphene oxide on the encapsulation complex formation, especially in the presence of codeine and morphine was confirmed. DFT (M06‐2X) and DFT‐D3 (M06‐2X‐D3) functionals were applied for geometry optimization of the complexes. To have an insight into the atomic level, different analyses, such as natural bond orbital and quantum theory of atoms in molecule analyses were applied and discussed. DFT results confirm that Cy‐CB[8] makes a stronger interaction with alkaloids in comparison with Cy‐CB[10]. Thermodynamic studies show that the complexation process of codeine inside Cy‐CB[ n ] is more favorable than other complexes. Moreover, energy analysis showed that the van der Walls part plays an important role in alkaloid stabilization inside the Cy‐CB[ n ] cavity.