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A predicted new type of directional noncovalent interaction
Author(s) -
Murray Jane S.,
Lane Pat,
Politzer Peter
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21352
Subject(s) - non covalent interactions , nucleophile , chemistry , atom (system on chip) , molecule , group (periodic table) , computational chemistry , atoms in molecules , quantum , natural bond orbital , chemical physics , electrostatics , type (biology) , crystallography , atomic physics , physics , density functional theory , quantum mechanics , hydrogen bond , organic chemistry , catalysis , computer science , embedded system , ecology , biology
The electrostatic potentials computed on the surfaces of a series of molecules R 3 X, 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