BenzAI: A Program to Design Benzenoids with Defined Properties Using Constraint Programming

Abstract

The BenzAI program can automatically generate benzenoids with defined structural constraints, like the number of hexagons, the number of carbon and/or hydrogen atoms, the existence of symmetries, the number of Kekulé structures, their diameter, or more elaborate criteria like their irregularity. BenzAI allows both automatic generation and manual building of benzenoids including or excluding defined patterns. For all benzenoids with less than 10 rings, it can extract IR spectra from a database that we generated. It computes local aromaticity for closed-shell and monoradical species using circuit-based algorithms. We present practical examples of what can be done with BenzAI for a diversity of cases.

Size Isn’t Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon Nanodots

“…This reinforces a message emerging from recent literature, highlighting the essential role of molecular geometry in tuning the many desirable properties of PAHs, e.g., magnetic 34,36,132 and optoelectronic. 17,30,47,77,87,112,133 To leading order, it confirms Clar's sextet rule and the LLS as good predictors for the expected emission ordering. However, it also shows that the emissions of PAHs are more complicated and sensitive to the 3D structure.…”

“…It addresses a gap in the literature on PAH optical emissions and demonstrates that geometric modification of 6-ring PAHs can allow the emission energies to span the entire visible spectrum. This reinforces a message emerging from recent literature, highlighting the essential role of molecular geometry in tuning the many desirable properties of PAHs, e.g., magnetic ,, and optoelectronic. ,,,,,, To leading order, it confirms Clar’s sextet rule and the LLS as good predictors for the expected emission ordering. However, it also shows that the emissions of PAHs are more complicated and sensitive to the 3D structure.…”

COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons

“…33,34 Nonetheless, certain aspects of their structure-property relationships remain poorly understood, which impedes rational design of improved PBH-based candidates. Recent reports on the synthesis [35][36][37][38] and characterization of challenging PBHs and on computational developments [39][40][41][42] aimed at further elucidation of their properties underline the ongoing interest in PBH systems and the importance of obtaining reliable and useful data for them.…”

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

“…33,34 Nonetheless, certain aspects of their structure-property relationships remain poorly understood, which impedes rational design of improved PBHbased candidates. Recent reports on the synthesis [35][36][37][38] and characterization of challenging PBHs and on computational developments [39][40][41][42] aimed at further elucidation of their properties underline the ongoing interest in PBH systems and the importance of obtaining reliable and useful data for them.…”