吡啶光氯化反应的量子化学研究(1)──PM3计算吡啶静态结构和氯代位置  

The Quantum Chem istry Study on the Photochem icalChlorination of Pyridine(1) the calculation ofpyridine structure and chlorolocation by PM3

作　　者：郝金库[1] 赵增国[1] 王桂林[1] 苏双全[1] 杨恩翠[1] 张和[1] 

机构地区：[1]天津师范大学化学系,天津300074

出　　处：《天津师大学报（自然科学版）》1999年第4期1-5,共5页

摘　　要：用半经验量子化学程序ＰＭ３对吡啶分子基态及第一激发态做了结构全优化计算，得到吡啶基态及第一激发态的分子轨道和其相应的能量，同时得到吡啶环各碳原子的电荷密度、成键度和自由价． 计算结果表明， Ｃｌ·与吡啶基态分子发生取代反应，优先生成２－氯吡啶，Ｃｌ·与吡啶激发态分子反应，优先生成４－氯吡啶．The geom etry structures ofpyridine m olecule in the ground state and the firstex- cited state are optim ized by m eans of sem iem pirical quantum chem istry program m e-PM3. The m olecular orbitals and their energy ofpyridine in the ground state and the firstexcited state are obtained. And the electron density and bond valence of each carbon atom in pyri- dine m olecule are obtained, too. The result show s that chlorine radicalreacting w ith pyri- dine m olecule in ground state w illpreferablely produce 2-chloropyridine and reacting w ith pyridine m olecule in the firstexcited state w illproduce 4-chloropyridine.

关 键 词：吡啶 光氯化反应 氯代位置 量子化学 静态结构 

分 类 号：O626.32[理学—有机化学]