Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

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.


Published in:
Journal of Chemical Theory and Computation, 10, 9, 3745–3756
Year:
2014
Publisher:
Washington, Amer Chemical Soc
ISSN:
1549-9618
Laboratories:




 Record created 2014-07-01, last modified 2018-03-17


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