【摘要】 本文对 4,5 二羟基 1,2 苯醌和 2 ,5 二羟基 1,4 苯醌的振动基频进行了量化计算和实验测定 ,应用Gaussian94和MOPAC计算相结合的方法 ,取长补短 ,归属了其振动光谱 ,并对两者的差异做了讨论。更多还原

【Abstract】 In this paper,we report the Ab initio calculation and experimental investigation of the vibrational frequencies of 4,5 dihydroxy 1,2 benzoquinone and 2,5 dihydroxy 1,4 benzoquinone The main IR and Raman absorption bands of them have been assigned ,learned from other strong points to offset one weakness, by combination the program Gaussian 94 and MOPAC The difference in absorption bands between them has been discussed更多还原