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在密度泛函理论B3LYP/6-31G**理论水平上,计算含乙酰胺基链苯并菲衍生物分子的电荷传输性质和热力学性质.研究结果显示,该分子的空穴传输性能明显好于电子传输性能.在298.15 K时,该分子的标准摩尔生成焓和生成自由能分别为-2338.79 k J/mol和-1756.27 k J/mol.
The charge transport properties and thermodynamic properties of acetamido-benzophenanthrene derivatives were calculated on the B3LYP / 6-31G ** theoretical level of density functional theory. The results show that the hole transport properties of the molecule are significantly better Electron transport properties The standard molar enthalpy of formation and free energy of formation for this molecule are -2338.79 kJ / mol and -1756.27 kJ / mol, respectively, at 298.15 K.