Binding of Gold Nanoclusters with Size-Expanded DNA Bases: A Computational Study of Structural and Electronic Properties

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• 作者：Purshotam Sharma ; Himanshu Singh ; Sitansh Sharma ; Harjinder Singh
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：November 2007
• 年：2007
• 卷：3
• 期：6
• 页码：2301 - 2311
• 全文大小：652K
• 年卷期：v.3,no.6(November 2007)
• ISSN：1549-9626

文摘

Binding of gold nanoclusters with size-expanded DNA bases, xA, xC, xG, and xT, isstudied using quantum chemical methods. Geometries of the neutral xA-Au₆, xC-Au₆, xG-Au₆,and xT-Au₆ complexes were fully optimized using the B3LYP density functional method (DFT).The gold clusters around xA and xT adopt triangular geometries, whereas irregular structuresare obtained in the case of gold clusters complexed around xC and xG. The lengths of thebonds between atoms in the x-bases increase on gold complexation. The aromatic character ofthe x-bases also increases on gold complexation except for the five-member rings. A significantcharge transfer from the x-base to gold atoms is seen in these complexes. Second-orderinteractions are observed in addition to direct covalent bonds between gold atoms and x-bases.