次黄嘌呤和黄嘌呤的结构和振动光谱理论研究  

Theoretical Study on Structures and Vibrational Spectrums of Hypoxanthine and Xanthine

作　　者：何云清[1,2,3] 

机构地区：[1]乐山师范学院化学学院,四川乐山614000 [2]天然产物化学与小分子催化四川省高校重点实验室,四川乐山614000 [3]特色植物开发研究四川省高校重点实验室,四川达州635000

出　　处：《广州化工》2017年第8期19-21,共3页GuangZhou Chemical Industry

基　　金：乐山师范学院人才启动项目(No.Z1601);天然产物化学与小分子催化四川省高校重点实验室开放课题(No.TRCWYXFZCH2016012);四川省教育厅重点项目(No.17ZA0196);达州市科技局应用基础研究项目(No.KJJ2015002)

摘　　要：次黄嘌呤和黄嘌呤是人体内嘌呤代谢的中间产物,它们在黄嘌呤氧化酶的催化作用下最终生成尿酸。在B3LYP/6-311++G(d,p)水平对次黄嘌呤和黄嘌呤的两种酮式异构结构h1-h2和x1-x2进行了结构优化和振动光谱计算。在310.15 K的水溶液中,在MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p)水平计算了它们的相对自由能,计算考虑了电子相关效应、溶剂效应和温度校正。在水溶液中酮式结构的次黄嘌呤h1-h2、黄嘌呤x1-x2应为主要存在结构。Hypoxanthine or xanthine are intermediate products of purine metabolism and will be finally turned into uric acid by the catalysis of xanthine oxidase. The structural optimation and vibrational spectrums calculations of the keto forms （hl-h2 and xl-x2） of hypoxanthine or xanthine were performed at B3LYP/6-311 ＋＋G（d,p） level in gas phase, relative free energies of hl-h2 and xl-x2 in water at 310. 15 K were calculated at MP2/6-311 ＋＋G（ d,p）//B3LYP/6- 311＋＋G（d,p） level, the electron correction effects, solvent effects and temperature corrections were considered. The keto forms hl-h2 and xl-x2 should be the mainly existing forms in water.

关 键 词：次黄嘌呤 黄嘌呤 酮式结构 溶剂效应 电子相关效应 

分 类 号：O561.1[理学—原子与分子物理]