The electrostatic potentials computed on the surfaces of a series of molecules R3X, where X is a Group V atom, show that some of these atoms have regions of positive potential on their outer surfaces, approximately on the extensions of the RX bonds. This suggests the likelihood of weak, directional noncovalent interactions between such atoms and nucleophiles, paralleling what has already been established for Groups VI and VII. The origins and relative strengths of the positive regions are explained in terms of the σ-hole concept, supported by natural bond orbital analyses. MP2/6-311++G(3df,2p) calculations confirm the formation of stable complexes between five such Group V molecules and the model nucleophile HCN. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
If you can't find a tool you're looking for, please click the link at the top of the page to "Go to old article view". Alternatively, view our Knowledge Base articles for additional help. Your feedback is important to us, so please let us know if you have comments or ideas for improvement.