Five mono cycle β Lactams’ structures were optimized by semi empirical AM1 method of quantum chemistry.The ring opening reaction mechanism of mono cycle β Lactams in the presence of base were studied.The geometric ...Five mono cycle β Lactams’ structures were optimized by semi empirical AM1 method of quantum chemistry.The ring opening reaction mechanism of mono cycle β Lactams in the presence of base were studied.The geometric configurations of reaction transition states and reaction products were calculated.At the same time,the law of electronic transference in reaction was found.展开更多
In this paper, the geometric configurations of lithium?sodium and magnesium coordination compounds with acetylacetone were optimized with density functional B3LYP method of quantum chemistry at the bigger basis sets 6...In this paper, the geometric configurations of lithium?sodium and magnesium coordination compounds with acetylacetone were optimized with density functional B3LYP method of quantum chemistry at the bigger basis sets 6-31++G(d, p), vibrational analyses were made and there were not imaginary frequencies. Their 13C NMR spectra were calculated at the same basis sets with GIAO method. The results of calculation are essentially consistent with experimental values.展开更多
文摘Five mono cycle β Lactams’ structures were optimized by semi empirical AM1 method of quantum chemistry.The ring opening reaction mechanism of mono cycle β Lactams in the presence of base were studied.The geometric configurations of reaction transition states and reaction products were calculated.At the same time,the law of electronic transference in reaction was found.
文摘In this paper, the geometric configurations of lithium?sodium and magnesium coordination compounds with acetylacetone were optimized with density functional B3LYP method of quantum chemistry at the bigger basis sets 6-31++G(d, p), vibrational analyses were made and there were not imaginary frequencies. Their 13C NMR spectra were calculated at the same basis sets with GIAO method. The results of calculation are essentially consistent with experimental values.
