Microsolvation effect, hydrogen-bonding pattern, and electron affinity of the uracil-water complexes U-(H2O)(n) (n=1, 2, 3)
文献类型：期刊论文
| 作者 | Bao, XG; Sun, H; Wong, NB; Gu, JD
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2006-03-30 |
| 卷号 | 110期号:12页码:5865-5874 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp055329r |
| 文献子类 | Article |
| 英文摘要 | To achieve a systematic understanding of the influence of microsolvation on the electron accepting behaviors of nucleobases, the reliable theoretical method (B3LYP/DZP++) has been applied to a comprehensive conformational investigation on the uracil-water complexes U-(H2O)(n) (n = 1, 2, 3) in both neutral and anionic forms. For the neutral complexes, the conformers of hydration on the 02 of uracil are energetically favored. However, hydration on the O4 atom of uracil is more stable for the radical anions. The electron structure analysis for the H-bonding patterns reveal that the CH center dot center dot center dot OH2 type H-bond exists only for di- and trihydrated uracil complexes in which a water dimer or trimer is involved. The electron density structure analysis and the atoms-in-molecules (AIM) analysis for U-(H2O)(n) suggest a threshold value of the bond critical point (BCP) density to justify the CH center dot center dot center dot OH2 type H-bond; that is, CH center dot center dot center dot OH2 could be considered to be a H-bond only when its BCP density value is equal to or larger than 0.010 au. The positive adiabatic electron affinity (AEA) and vertical detachment energy (VIDE) values for the uracil-water complexes suggest that these hydrated uracil anions are stable. Moreover, the average AEA and VIDE of U-(H2O)(n) increase as the number of the hydration waters increases. |
| WOS关键词 | THEORETICAL AB-INITIO ; NUCLEIC-ACID BASES ; MOLECULAR-ORBITAL CALCULATIONS ; DISTANCE CHARGE-TRANSPORT ; DNA RADICAL IONS ; IONIZATION-POTENTIALS ; GUANINE-CYTOSINE ; ADENINE-THYMINE ; EXCESS ELECTRON ; SPIN-RESONANCE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000236407400009 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273639]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Gu, JD |
| 作者单位 | 1.Shanghai Jiao Tong Univ, Coll Chem & Chem Engn, Shanghai 200240, Peoples R China 2.City Univ Hong Kong, Dept Biol & Chem, Hong Kong, Hong Kong, Peoples R China 3.CAS, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bao, XG,Sun, H,Wong, NB,et al. Microsolvation effect, hydrogen-bonding pattern, and electron affinity of the uracil-water complexes U-(H2O)(n) (n=1, 2, 3)[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(12):5865-5874. |
| APA | Bao, XG,Sun, H,Wong, NB,&Gu, JD.(2006).Microsolvation effect, hydrogen-bonding pattern, and electron affinity of the uracil-water complexes U-(H2O)(n) (n=1, 2, 3).JOURNAL OF PHYSICAL CHEMISTRY B,110(12),5865-5874. |
| MLA | Bao, XG,et al."Microsolvation effect, hydrogen-bonding pattern, and electron affinity of the uracil-water complexes U-(H2O)(n) (n=1, 2, 3)".JOURNAL OF PHYSICAL CHEMISTRY B 110.12(2006):5865-5874. |
入库方式： OAI收割
来源：上海药物研究所
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