采用密度泛函中的B3LYP方法在6-311++g**基组水平上研究了8种双氯甘氨酸异构体的稳定性以及影响相对稳定性的因素,并根据转动常数......

采用了B3LYP、MP2方法,详细地计算了硝基甲烷(CH3ONO)和亚硝基甲酯(CH3NO2)的稳定结构、能量和振动频率等,并分析了它们的相对稳定......

Various [3.3.3]metacyclophane derivatives were synthesized from 6,15,24-tri-tert-butyl-9,18,27-trimethoxy [3.3.3] metacy......

Comparative DFT computations were studied between Paracetamol (PA) and its analogues such as p-nitroace- tanilide (PA-NO......