Citation: ZHAO Yong-Ping, AI Hong-Qi, CHEN Jin-Peng, YANG Ai-Bin, QI Zhong-Nan. Stability of Complexes Combined by Metal Ions (Na⁺, K⁺, Ca²⁺, Mg²⁺, Zn²⁺) and Guanine Isomers[J]. Acta Physico-Chimica Sinica, ;2010, 26(12): 3322-3328. doi: 10.3866/PKU.WHXB20101215 shu

Stability of Complexes Combined by Metal Ions (Na⁺, K⁺, Ca²⁺, Mg²⁺, Zn²⁺) and Guanine Isomers

1.
School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, P. R. China

Received Date: 13 August 2010
Available Online: 3 November 2010
Fund Project: 国家自然科学基金(20973084, 20573047) (20973084, 20573047)

The order of stability for complexes of differently coordinated metal ions (M^+/2+=Na⁺, K⁺, Ca²⁺, Mg²⁺, Zn²⁺) with thirteen guanine isomers in gas (g) and aqueous (a) phases was systematically investigated at the B3LYP/6-311++G^** level in combination with the polarized continuum model (PCM). Special effort was devoted to differences in the order of stability for aGn_xM^+/2+ (n is the label of guanine isomers, x denotes binding site of M^+/2+ and guanine isomers) complexes that were obtained in aqueous solutions. An analysis was also performed to determine the reason for these differences with respect to the solute-solvent effect, binding energy, deformation energy, and relative free energy of the guanine isomers. The most stable complexes generated by the five metal ions were: aG1_N2,N3Na⁺ , aG1_N2,N3K⁺ , aG1_O6,N7Ca²⁺ , aG1_N2,N3Mg²⁺ (aG1_O6,N7Mg²⁺), and aG2_N3,N9Zn²⁺. The isomer of guanine in the most stable Zn²⁺ complex in the aqueous solution was G2 whereas in the other four most stable complexes it was G1, i.e., the different active sites in G1 generate the four most stable complexes. Additionally, we report on stable complexes in the gas phase such as gG3_N1,O6K⁺, gG5_N1,O6K⁺, gG3_N1,O6Ca²⁺/Mg²⁺, and gG4_O6,N7Ca²⁺/Mg²⁺.
- Guanine isomer,
- Stability,
- Metal ion,
- Solute-solvent effect,
- Binding energy
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Stability of Complexes Combined by Metal Ions (Na+, K+, Ca2+, Mg2+, Zn2+) and Guanine Isomers

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通讯作者: 陈斌, bchen63@163.com

Stability of Complexes Combined by Metal Ions (Na⁺, K⁺, Ca²⁺, Mg²⁺, Zn²⁺) and Guanine Isomers