引用本文:
武海顺, 许小红, 张聪杰, 张富强. (XN)4R4簇合物的结构与化学键[J]. 物理化学学报,
2002, 18(02): 127-130.
doi:
10.3866/PKU.WHXB20020207
Citation: Wu Hai-Shun, Xu Xiao-Hong, Zhang Cong-Jie, Zhang Fu-Qiang. Structure and Chemical Bonding of (XN)4R4 Cubic Clusters[J]. Acta Physico-Chimica Sinica, 2002, 18(02): 127-130. doi: 10.3866/PKU.WHXB20020207
Citation: Wu Hai-Shun, Xu Xiao-Hong, Zhang Cong-Jie, Zhang Fu-Qiang. Structure and Chemical Bonding of (XN)4R4 Cubic Clusters[J]. Acta Physico-Chimica Sinica, 2002, 18(02): 127-130. doi: 10.3866/PKU.WHXB20020207
(XN)4R4簇合物的结构与化学键
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.
English
Structure and Chemical Bonding of (XN)4R4 Cubic Clusters
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.
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