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Improved general understanding of the hydrogen-bonding phenomena: a reply.

We believe that fair-minded readers will recognize that our “anti-electrostatic hydrogen bonding” (AEHB) article was prepared for a general chemical audience of Angewandte Chemie readers, building on “common parlance” rather than the imagined technical associations that Frenking and Caramori (FC) wish to assign them (else we would have properly cited such associations). In fact, there is little usage per se of natural bond orbital (NBO) analysis or related technical terminology in our work, except to exhibit obvious graphical similarities between NBO interactions in AEHB and conventional hydrogen-bonded species. Nothing approaching full-fledged NBO analysis (i.e., in the sense of chapters 1–6 of “Discovering Chemistry with Natural Bond Orbitals”; see below) was attempted or claimed in our work. Many of FC’s strongest remarks (viz., “Coulombic interactions are calculated...using hand-waiving arguments and a wrong equation”, “Pauli repulsion...is completely ignored”, “NBO calculations always suggest orbital interactions for explaining chemical phenomena”, “the NBO method is useless for elucidating the nature of chemical bonding because it affords only information about orbital interactions in a biased way,...”) are unsupported and fallacious, seemingly directed at some imagined parody of NBO analysis rather than what could be fairly inferred from our AEHB paper or the broader literature of NBO methods. Let us first summarize important points on which there appears to be substantial agreement. FC raise no substantive quibbles concerning our computational AEHB work, nor claim any previous anticipation of the surprising H-bonding in these high-energy complexes between like-charged ions. Furthermore, they express essential agreement with our basic assertion that H-bonding (like ordinary covalent bonding) cannot be reasonably understood in classical electrostatic terms, but instead derives from deeper aspects of Schrçdinger s quantum-mechanical wave equation (which different workers may prefer to express in different words). In agreement with our AEHB work and earlier papers on H bonding, FC express skepticism of the simplistic classical pointcharge formulas (and presumably the associated “dipole– dipole” conceptions) that are the basis of most current molecular dynamics simulations and classroom pedagogy of H-bonding. Hence, their sharp criticisms focus essentially on the NBO method itself, and how it differs in terminology and concepts from the particular “energy decomposition analysis” (EDA) method that the senior author has long advocated. To clarify the specific verbal associations that FC wish to attribute to “electrostatics” (or “elstat”) and other components of EDA-based labeling, we start from the basic EDA assumption, 9] that the interaction energy (DEint) of species “A” and “B” at separation R can be decomposed into simple additive contributions from electrostatic (DEelstat), Pauli exchange repulsion (DEPauli), and quantum-mechanical “orbital” interactions (DEorbital), namely Equation (1) [10]