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Monolayer self‐organization of cyclodextrins on carbon surface
Author(s) -
Bykov Egor S.,
Kopytin Kirill A.,
Onuchak Lyudmila A.,
Blatov Vladislav A.
Publication year - 2020
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201900544
Subject(s) - monolayer , chemistry , cyclodextrin , adsorption , molecule , carbon fibers , quantum chemical , surface (topology) , chemical engineering , nanotechnology , crystallography , organic chemistry , composite material , biochemistry , materials science , composite number , engineering , geometry , mathematics
A quantum‐chemical semi‐empirical PM3 and Gaussian 09 method has been used to evaluate the structure of a monolayer of α‐ and β‐cyclodextrins on a carbon surface. The adsorption energies for various types of packing of cyclodextrin molecules in a dense monolayer have been calculated. It has been established that the monolayers with the “sideway” orientation of the cyclodextrin molecules to the carbon surface are most energetically favorable.