非对称平面有机分子2—硝基苯酚中内氢键和内锂键的量子化学研究

A QUANTUM CHMISTRY STUDY ON THE INTRAMOLECULARLY HYDROGEN-AND LITHIUM-BONDING OF NON-SYMMETRY PLANE ORGENIC MOLECULE 3-NITROPHENOL

对于平面有机分子２—硝基本酚中的内氢键，及锂取代羟基氢相应分子中的类氢键—内锂键、通过量子化学汁算（ＣＮＤＯ／２）法进行了比较研究．同时与具有较高对称性的环庚三烯酸酮分子的计算结果进行类比，对锂键的存在及其作用从理论上给予了肯定．

In this paper, the intramolecularly hydrogen-bonding of 2-nitrophenol, a plane organic molecule, and intramolecularly lithium-bonding of relevant molecule are comparatively studied by means of the CNDO/2 method of quantum chemistry. Some useful results of the theory are obtained and have a certain sense for derecting experimental research.