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Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions: Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points

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Department of Material Science and Chemistry, Faculty of Systems Engineering, Wakayama University, 930 Sakaedani, Wakayama, 640-8510 Japan
* To whom correspondence should be addressed. E-mail: [email protected]. Phone: +81-73-457-8252. Fax: +81-73-457-8253.
Cite this: J. Phys. Chem. A 2008, 112, 51, 13593–13599
Publication Date (Web):November 24, 2008
https://doi.org/10.1021/jp8054763
Copyright © 2008 American Chemical Society
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    Abstract

    AIM dual parameter analysis is proposed for the better understanding of weak to strong interactions: Total electron energy densities (Hb(rc)) are plotted versus Laplacian of electron densities (Δρb(rc)) at bond critical points (BCPs). Interactions examined in this work are those in van der Waals adducts, hydrogen bonded complexes, molecular complexes and hypervalent adducts through charge transfer (CT) interactions, and some classical covalent bonds. Data calculated at BCPs for the optimized distances (ro), together with ro − 0.1 Å, ro + 0.1 Å, and ro + 0.2 Å, are employed for the plots. The plots of Hb(rc) versus Δρb(rc) start from near origin (Hb(rc) = Δρb(rc) = 0) and turn to the right drawing a helical stream as a whole. The helical nature is demonstrated to be controlled by the relative magnitudes of kinetic energy densities (Gb(rc)) and potential energy densities (Vb(rc)), where Gb(rc) + Vb(rc) = Hb(rc). Requirements for the data to appear in the specified quadrant are clarified. Points corresponding to the data will appear in the first quadrant (Δρb(rc) > 0 and Hb(rc) > 0) when −Vb(rc) < Gb(rc), they drop in the forth one (Δρb(rc) > 0 and Hb(rc) < 0) if −(1/2)Vb(rc) < Gb(rc) < −Vb(rc), and they appear in the third quadrant (Δρb(rc) < 0 and Hb(rc) < 0) when Gb(rc) < −(1/2)Vb(rc). No points will appear in the second quadrant (Δρb(rc) < 0 and Hb(rc) > 0). The physical meanings of the plots proposed in this work are also considered. The helical nature of the interactions in the plots helps us to understand the interactions in a unified way.

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    AIM parameters for examined molecules and adducts; plots of Hb(rc) and Δρb(rc) versus r(X, X) for X3− (X = F, Cl, and Br), plots of Hb(rc) versus Δρb(rc) for X3− (X = F, Cl, and Br), plots of Gb(rc) versus Vb(rc) for examined molecules and adducts, optimized structures given by Cartesian coordinates for examined molecules and adducts (PDF). This material is available free of charge via the Internet at http://pubs.acs.org.

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