Intermolecular Potential Variation due to Intramolecular Rotation in Molecules

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• The partial charge set describing formamide in the equilibrium conformation consists of q H(C) = 0.0866e, q C = 0.3353e, q HI(N) = 0.4061e, q H2(N) = 0.4763e, q Osite = -0.2281e, q Nsite = −04240e. The two oxygen sites are located at 2.2680v 1 +/−0.8715v 2−0.0902v 3 + r C with v 1 = (r O−r C)||r O−r C|, v 2 = (r H(C)−r C) × (r O−r C)/|(r H(C)−r C) × (r O−r C)| and v 3 = (r H(C)−r C)/|r H(C) r C|. The two nitrogen sites are located at 0.2330v 1 +/|− 1.0025v 2 + 0.0702v 3 + r N with v 1 = (r H1(N)−r N)/|r H1(N)−r N|, v 2 = (r H1(N)−r N) × (r H2(N)−r N)/|(r H1(N)−r (N)) × (r H2(N)−r (N))| and v 3 = (r H2(N)−r N)/|r H2(N)−r N|. The charges reproducing the electrostatic moments during the rotation of 30°, 60° and 90° are respectively q H(C) = 0.0877, 0.1018, 0.1048e, q C = 0.3321, 0.2768, 0.2570, and for q Osite = 0.2204, −0.1885, −0.1692e. The partial charges of the other sites remain constant on rotation.
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