C_(10)H_(18)N_2O_4Pt结构和性质的密度泛函理论研究  

Research on the structure and properties of C_(10)H_(18)N_2O_4Pt with density functional theory

作　　者：刘小村[1] 季燕菊[1] 

机构地区：[1]山东建筑大学理学院,山东济南250101

出　　处：《山东建筑大学学报》2009年第5期429-433,共5页Journal of Shandong Jianzhu University

基　　金：山东省中青年科学家科研奖励基金(2006BSB01447)

摘　　要：C10H18N2O4Pt是奥沙利铂的一种新型的衍生物。采用密度泛函理论DFT-B3LYP方法研究C10H18N2O4Pt的全优化构型、电子结构和IR谱;6-31++G**基组用于计算非金属原子,金属原子则采用赝势基组lanl2dz计算。分析了红外振动频率并以0.96为频率校正因子对频率进行修正。根据计算可知,分子中N16和N20原子有强的亲核活性,Pt19原子有强的亲电活性,得到了C10H18N2O4Pt分子的HOMO轨道图和IR谱。这些为进一步研究C10H18N2O4Pt提供了理论依据。C10H18N2O4Pt is a sort of new oxaliplatin derivatives. The molecular geometry, electronic structures, and IR spectra are discussed by employing density function theory （DFT） method at the B3LYP level. The non-metal atoms are studied at the 6 -31 ＋ ＋ G ^＊ ＊ level and the metal atom researched at the lanL2dz level. The Harmonic vibrational analyses are conducted and scaled by 0.96. The calculation shows that two nitrogen atoms of C10H18N2O4Pt are of nucleophilic activity, mean- while, the platinum atom of C10H18N2O4Pt is of electrophilic activity. The plot of HOMO and IR spectra of C10H18N2O4Pt are obtained through research in this paper, which is helpful to the further study of C10H18N2O4Pt.

关 键 词：密度泛函理论 奥沙利铂 几何构型 

分 类 号：O641[理学—物理化学]