物理化学学报 >> 2002, Vol. 18 >> Issue (02): 127-130.doi: 10.3866/PKU.WHXB20020207

研究论文 上一篇    下一篇

(XN)4R4簇合物的结构与化学键

武海顺;许小红;张聪杰;张富强   

  1. 山西师范大学化学系,临汾 041004
  • 收稿日期:2001-08-14 修回日期:2001-10-22 发布日期:2002-02-15
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxtu.edu.cn

Structure and Chemical Bonding of (XN)4R4 Cubic Clusters

Wu Hai-Shun;Xu Xiao-Hong;Zhang Cong-Jie;Zhang Fu-Qiang   

  1. Department of Chemistry,Shanxi Normal University,Linfen 041004
  • Received:2001-08-14 Revised:2001-10-22 Published:2002-02-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

摘要: 用密度泛函理论,在B3LYP/6-311G水平上,对(XN)4R4 (X=C,Si,Ge;R=H,CH3,NH2,OH)及合成的先驱化合物(XN)2R2进行几何构型、电子结构、振动频率和化学反应焓变等进行了研究.结果表明,(RCN)4比(CNR)4更稳定.所有簇合物的零点能EZP值,R=H时最小,R=CH3时最大,R配位原子依次为C、N和O时,EZP值逐渐减小.

关键词: (XN)4R4立方簇, 密度泛函理论方法, 结构, 化学键

Abstract: Using density function theory (DFT),the geometries,electron structure,vibration frequency and enthalpy variation of the chemical reaction of (XN)4R4 (X=C,Si,Ge;R=H,CH3,NH2,OH) and its precursor compound (RXNR)2 have been calculated at B3LYP/6-311G level.The results show that (RCN)4 is more stable than (CNR)4.EZP is the smallest when R=H and the largest as R=CH3,and decreases generally as R is C,N and O.

Key words: (XN)4R4 cubic clusters, Density function theory(DFT) method,  Structure, Chemical bond