The structure and electronic property of the smallest C20‐glycine and Gd‐encapsulated C20‐glycine derivatives with potentially biological activity. Issue 10 (12th October 2012)

• Record Type: Journal Article
• Authors: Cao, Yang; Wang, Dawei; Liu, Bin; Yao, Guijun; Fu, Yutuo; Li, Xiaojun; Bi, Zhenggang
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 10(2013:May 15)
• Page Start: 1440
• Page End: 1446
• Publication Date: 2012-10-12
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24338
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Theoretical calculations on interaction of the C₂₀ 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 C₂₀ cage via its amino nitrogen (N) active site. The stable ordering of three active sites on glycine molecule is NH₂‐site &gt; O‐site &gt; OH‐site. Moreover, when the Gd atom is encapsulated to the center of C₂₀‐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 C₂₀‐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.</p> </abstract>