摘要
用MP2方法,在6-31G(d,p)和6-311G(d,p)基组下对复合物呋喃-CHF3体系和呋喃-CClF3体系进行优化,研究了其分子间作用力的本质。计算结果表明,CXF3与呋喃分子之间的相互作用使C-X键长缩短,振动频率增大(蓝移)。自然键轨道(NBO)分析表明,在MP2/6-31G**(6-311G**)水平上,由于键收缩效应处于优势地位导致C-X键形成蓝移。
The compounds of furan-CHz and furan-CClF3 system are optimized by MP2 approach with 6-31G （d, p） and 6-311G （d, p）. Meanwhile the nature of molecular acting force is studied. The result indicated that C-X bond shortens and vibratory frequency augments （Blue Shift） due to interreaction between CXF3 and furan. By analyzing Nature Bond Orbit （NBO）, the result shows that on the level of MP2/6-31G＊＊ （6-311G＊＊）, because of the predomination of shrinkage effect of chemical bond, the C-X bond leads to blue shift.
出处
《化学工程师》
CAS
2009年第5期24-27,共4页
Chemical Engineer
