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利用CNDO/2量子化学近似计算方法,对几种不同几何形态的丙烯分子稳定性进行了计算,结果表明,处于C(2)—C(3)单键反式及对称性较好的几何形态,α—端碳C_((1))~(δ-)负净电荷和间碳C_((2))~(δ+)正净电荷均较多,最稳定。得到的丙烯分子为中性分子,正负电荷分别为+0.591193e~-和-0.591194e~-,轨道集居数为C_3~(12.37768e-)H_6~(5.61233e-),C_3~(0.37768e-)为电子授体,H_6~(-0.3368e-)为受体。该形态使其HCO化有利。消除了SCCC-LCAO-MO法对于丙烯几何构型计算出现的一些矛盾,本计算更符合实验事实,更合理一些。
The stability of propylene molecules in several geometries was calculated by CNDO / 2 quantum chemistry approximation method. The results show that the trans-symmetry of C (2) -C (3) , the net positive net charge of C _ ((1)) ~ (δ-) and the positive net charge of C_ ((2)) ~ (δ + The obtained propylene molecules are neutral molecules with positive and negative charges of + 0.591193e ~ - and -0.591194e ~ -, respectively, with orbital population of C_3 ~ (12.37768e ~) H_6 ~ (5.61233e ~), C_3 ~ (0.37768 e-) for the electronic grant, H_6 ~ (-0.3368e-) for the receptor. This morphology makes it advantageous to have HCO. Elimination of the SCCC-LCAO-MO method for propylene geometry calculation of some of the contradictions, the calculation more in line with the experimental facts, more reasonable.