当代化工
噹代化工
당대화공
CONTEMPORARY CHEMICAL INDUSTRY
2015年
4期
726-728
,共3页
焉炳飞%朱亚南%方圣涛%李文佐
焉炳飛%硃亞南%方聖濤%李文佐
언병비%주아남%방골도%리문좌
过氧化麦角甾醇%电子结构%光谱%密度泛函
過氧化麥角甾醇%電子結構%光譜%密度汎函
과양화맥각치순%전자결구%광보%밀도범함
Ergosterol peroxide%Electronic structure%Spectrum%DFT
采用密度泛函理论(DFT)方法,在B3LYP/6-311+G(2d, p)水平上对过氧化麦角甾醇进行了计算研究。优化得到了过氧化麦角甾醇分子的结构,给出了分子的键长、键角、二面角等参数,并对其进行了1HNMR 光谱、IR光谱、UV-Vis光谱理论模拟和自然电荷分析。自然电荷计算表明,羟基O和H原子很可能是关键的活性中心。理论计算结果与实验值符合的很好。
採用密度汎函理論(DFT)方法,在B3LYP/6-311+G(2d, p)水平上對過氧化麥角甾醇進行瞭計算研究。優化得到瞭過氧化麥角甾醇分子的結構,給齣瞭分子的鍵長、鍵角、二麵角等參數,併對其進行瞭1HNMR 光譜、IR光譜、UV-Vis光譜理論模擬和自然電荷分析。自然電荷計算錶明,羥基O和H原子很可能是關鍵的活性中心。理論計算結果與實驗值符閤的很好。
채용밀도범함이론(DFT)방법,재B3LYP/6-311+G(2d, p)수평상대과양화맥각치순진행료계산연구。우화득도료과양화맥각치순분자적결구,급출료분자적건장、건각、이면각등삼수,병대기진행료1HNMR 광보、IR광보、UV-Vis광보이론모의화자연전하분석。자연전하계산표명,간기O화H원자흔가능시관건적활성중심。이론계산결과여실험치부합적흔호。
With density functional theory (DFT) of B3LYP method in the level of 6-311+G(2d, p) basis set, ergosterol peroxide was theoretically calculated. The geometric parameters such as molecular bond lengths, bond angles, and dihedral angles, were calculated,1HNMR spectrum, IR spectroscopy, and UV-Vis spectroscopy were theoretically simulated. Natural charge calculation results show that hydroxy O and H atoms are likely to be the key active center. The calculated results are in agreement with their corresponding experimental values.