（4，4 '）-联吡啶在水溶液和溶剂中的分子输运量子化学研究
(4,4')-Bipyridine in Vacuo and in Solvents: A Quantum Chemical Study of a Prototypical Floppy Molecule From a Molecular Transport Perspective
摘要：
本文报道了（4，4 ′}）-联吡啶（44 BPY）的中性和阴离子分子在真空和溶剂中的量子化学计算结果。除了平衡几何形状和振动频率和光谱，我们提出了绝热能量曲线的振动模式与显着的分子内重组后电荷转移。特别注意的是软盘强烈非谐自由度的44 BPY，这是有关的最显着的结构特征，即两个吡啶环之间的扭转角$θ$。将强调本研究结果与分子运输的相关性。我们表明，溶剂作为一个有效的门电极，并提出了一个ESTA运营商占溶剂对分子输运的影响。我们的电导$G$与$\cos^2θ$的结果是一致的，在垂直构象的显着传输由以前的显微镜分析表明。
英文摘要：
We report results of quantum chemical calculations for the neutral and anionic species of (4,4{'})-bipyridine (44BPY), a prototypical molecule with a floppy degree of freedom, placed in vacuo and in solvents. In addition to equilibrium geometries and vibrational frequencies and spectra, we present adiabatic energy curves for the vibrational modes with significant intramolecular reorganization upon charge transfer. Special attention is paid to the floppy strongly anharmonic degree of freedom of 44BPY, which is related to the most salient structural feature, namely the twist angle $θ$ between the two pyridine rings. The relevance of the present results for molecular transport will be emphasized. We show that the solvent acts as an effective gate electrode and propose a scissor operator to account for solvent effects on molecular transport. Our result on the conductance $G$ vs. $\cos^2θ$ is consistent with a significant transmission in perpendicular conformation indicated by previous microscopic analysis.
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