环丁二烯的HMO计算及分子稳定性的讨论

The HMO Calculation of Cyclobutadiene and the Discussion of Molecular Stability

运用分子对称性原理,对环丁二烯进行HMO计算,通过对环丁二烯分子稳定性的讨论,得出即使具备形成离域π键的条件分子,也不一定能够形成离域π键的结论.

Abstract:This paper aims to use the principle of molecular symmetty to hold HMO calcula-tion to cyclobutadiene. Through the discussion of stability of cyclobutadiene molecule, the conclusion is drawn that the molecules possessing the condition which can form Ⅱ bond of delocalization can not invariably formⅡ bond of delocalization.