Maria Cristina Secci
Analyzing Fluxional Molecules using DORI
Sforazzini GPenultimate
Member of the Collaboration Group
;
2018-01-01
Abstract
The Density Overlap Region Indicator (DORI) is a density-based scalar field that reveals covalent bonding patterns and non-covalent interactions in the same value range. This work goes beyond the traditional static quantum chemistry use of scalar fields and illustrates the suitability of DORI for analyzing geometrical and electronic signatures in highly fluxional molecular systems. Examples include a dithiocyclophane, which possesses multiple local minima with differing extents of π-stacking interactions and a temperature dependent rotation of a molecular rotor, where the descriptor is employed to capture fingerprints of CH- and - interactions. Finally, DORI serves to examine the fluctuating π-conjugation pathway of a photochromic torsional switch (PTS). Attention is also placed on post-processing the large amount of generated data and juxtaposing DORI with a data-driven low-dimensional representation of the structural landscape.File | Size | Format | |
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Journal_Chemical_Theory_Computation_2018, 14, 2370.pdf Solo gestori archivio
Type: versione post-print
Size 1.53 MB
Format Adobe PDF
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1.53 MB | Adobe PDF | & nbsp; View / Open Request a copy |
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