First-principles Studies of the Energetics and the Electronic Structures of Methylguanine

被引:0
作者
Lee, Geunjung [1 ]
Yoon, Young-Gui [1 ]
机构
[1] Chung Ang Univ, Dept Phys, Seoul 156756, South Korea
基金
新加坡国家研究基金会;
关键词
Energetics; Guanine; Methylguanine; Dimethylguanine; HOMO-LUMO; AB-INITIO; GAS-PHASE; DNA; GUANINE; TAUTOMERS; 9-METHYLGUANINE; SPECTROSCOPY; BASES; XDNA;
D O I
10.3938/jkps.60.1452
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We calculate the total energies, the equilibrium geometries, and the HOMO-LUMO energy gaps of keto 9-H guanine (N9H), keto 7-H guanine (N7H), and various guanine, methylguanine, and dimethylguanine molecules related to N9H and N7H. Bond orders are found to be crucial in determining the HOMO-LUMO energy gaps. The impact of structural changes such as methylation and the rearrangement of the hydrogen atoms of guanine molecules on the geometries and the electronic properties can be understood in terms of the bond orders, the steric effects, and the specific molecular topologies.
引用
收藏
页码:1452 / 1456
页数:5
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