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The structure and electronic property of the smallest C 20 ‐glycine and Gd‐encapsulated C 20 ‐glycine derivatives with potentially biological activity
Author(s) -
Cao Yang,
Wang Dawei,
Liu Bin,
Yao Guijun,
Fu Yutuo,
Li Xiaojun,
Bi Zhenggang
Publication year - 2012
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.24338
Subject(s) - glycine , chemistry , molecule , atom (system on chip) , active site , density functional theory , stereochemistry , crystallography , amino acid , computational chemistry , enzyme , organic chemistry , biochemistry , computer science , embedded system
Theoretical calculations on interaction of the C 20 fullerene (consists solely by pentagons) with the smallest amino acid (glycine) were carried out using density‐functional theory method. The glycine molecule energetically prefers to interact with the Top‐site on the C 20 cage via its amino nitrogen (N) active site. The stable ordering of three active sites on glycine molecule is NH 2 ‐site > O‐site > OH‐site. Moreover, when the Gd atom is encapsulated to the center of C 20 ‐glycine, the cage volume obviously increase ∼24.8%; and the endohedral atom induces the generation of two strong bands in the partial density of states spectra, which could cause the effect on optical properties. Additionally, it is also found that the modified C 20 ‐glycine derivative by Gd atom can reduce the thermodynamic and kinetic stabilities. It could be expected that the study may provide a theoretical reference in exploring their intrinsic feature structurally to antitumor activity. © 2012 Wiley Periodicals, Inc.