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We present the theoretical derivation of a heuristic molecular lipophilicity potential (HMLP), which gives a structure-based and quantum chemical description of an important aspect of molecular solvation. The quantum mechanical electrostatic potential (ESP) V(r) on a formal molecular surface is calculated, and then the molecular lipophilicity potential L(r)(More)
The polycyclic p-quinodimethanes are proposed to be the novel candidates of the high-performance nonlinear optical (NLO) materials because of their large third order polarizabilities (γ). We investigate the switchable NLO responses of a series of polycyclic p-quinodimethanes with redox properties by employing the density functional theory (DFT). The(More)
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