High-vacuum thermolyses of the intramolecularly co-ordinated gallanes Me2N(CH2)3GaX2 with X = Cl 1 or Br 2 were investigated with matrix isolation techniques. Among the products, which have been identified with IR spectroscopy, ab initio calculations, and known literature data, are monomeric HGaCl2 and HGaBr2. The experimental vibrational frequencies of these hydrides are compared with calculated harmonic
用基质分离技术研究了分子内配位的加仑
烷烃Me 2 N(CH 2)3 GaX 2与X = Cl 1或Br 2的高真空热解。单体
HGaCl 2和
HGaBr 2已通过红外光谱法,从头算计算和已知文献数据鉴定出。将这些
氢化物的实验振动频率与理论上的MP2(fc)/ 6-311 + G(2d,p)和B3LYP / 6-311 + G(2d,p)的谐波频率进行比较。除了单体
HGaX 2之外,热解实验的
氩气基质还包含CH 4,HCN,H 2。C CH 2,H 2 C NMe,[H 2 CCHCH 2 ] 3,H 2 C CHCH 3,HX和GaX(X = Cl或Br)。在GaBr的情况下,借助于SCRF-B3LYP计算,讨论并解释了已知气相值与
氩气矩阵中测得的IR频率之间的差异。