...去质子化后的结构(tools-Protonation),计算 LogP、LogD(tools-partitioning),计算原子电荷、极化率、轨道电负性(tools-charge),获得互变异构体、立体异 构体(tools-isomers),计算各个异构体的能量、做简单分子动力学(tools-conformation),结构拓扑分析、...
基于24个网页-相关网页
还讨论了尺寸因子,电负性,选择子的轨道能量等因素对形成焓的影响。
The affection on the enthalpies of formation aroused by factors, such as size factor, electronegativity, the energy of orbit of selectron etc, is also discussed.
本文借助最大重叠杂化轨道理论,研究了卤代甲烷系列分子的红外伸缩频率,基团电负性和质子酸度等分子性质与结构的关系。
The maximum overlap method was used to study the relationships the C-H stretching frequencies, group electronegativities and proton acidity properties and the molecular structure in the halomethanes.
应用推荐