Reply to the "Comment on 'The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations'"

Center for Computational Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia, 30602.
The Journal of Physical Chemistry A (Impact Factor: 2.78). 02/2010; 114(10). DOI: 10.1021/jp909910f
Source: PubMed
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    ABSTRACT: We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a strong overlap of shell, atomic, or molecular densities. We show that this approach is successful in describing a variety of bonding patterns as well as nonbonding contacts. The Density Overlap Regions Indicator (DORI) analysis is also exploited to visualize and quantify the concept of electronic compactness in supramolecular chemistry. In particular, the scalar field is used to compare the compactness in molecular crystals, with a special emphasis on quaterthiophene derivatives with enhanced charge mobilities.
    Journal of Chemical Theory and Computation 09/2014; 10(9):3745-3756. DOI:10.1021/ct500490b · 5.31 Impact Factor
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    ABSTRACT: Delocalization in alkanes? The case is made for the role of electron delocalization as a cause for the greater stability of branched alkanes relative to their linear isomers. Electron delocalization plays a similar role in linear alkanes as manifest in "protobranching stabilization." A sizeable component of the stabilization is found to be attributable to geminal σ→σ* delocalization.
    Chemistry - A European Journal 08/2013; 19(33). DOI:10.1002/chem.201302549 · 5.70 Impact Factor
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    ABSTRACT: In this Letter we report an easy way to estimate ring strain energies using the Bader’s theory of ‘atoms-in-molecules’. We demonstrate that the value of the Lagrange kinetic energy density at the ring critical point correlates with the ring strain energies in several three-, four-, five- and six-membered carbocycles, therefore it can be used as a measure of ring strain. Since it is easy to calculate and, in contrast to the ring strain energy calculations, it is free from other influences, as the number and type of reference molecules and type of reaction (isodesmic, homodesmotic, hyperhomodesmotic, etc.). Its use in heterocycles requires more investigation.
    Chemical Physics Letters 05/2012; 536:165–169. DOI:10.1016/j.cplett.2012.04.007 · 1.99 Impact Factor