Commun. Comput. Chem.

Commun. Comput. Chem.

Decoding Tunable Ring-Specific Adaptive Aromaticity in 1,3-Diaza-5,6-Diborabicyclo[3.1.0]hexatriene: Insights from a Combined DFT and Machine Learning Study

Aromaticity, a cornerstone of chemical stability, is governed by Hückel’s and Baird’s rules for the ground (S0) and triplet excited (T1) states, respectively, yet these canonical rules are challenged by two-state aromaticity (adaptive aromaticity)—a burgeoning frontier in aromaticity research.