(XN)_4R_4簇合物的结构与化学键

Structure and Chemical Bonding of (XN)_4R_4 Cubic Clusters

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.

Using density function theory (DFT), the geometries, electron structure, vibration frequency and enthalpy variation of the chemical reaction of (XN)(4)R-4 (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). E-ZP is the smallest when R = H and the largest as R = CH3, and decreases generally as R is C, N and O.