Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals.

1,2-Azaborinines are a promising molecular class for application as molecular solar thermal (MOST) systems offering a solution for solar energy storage. Our computational screening of 4,5-substituted derivatives using density functional theory targeting excitation and storage energies revealed push-pull systems with significantly red-shifted absorption bands, enhancing their spectral overlap with the solar spectrum. Among these, the 4-cyano-5-hydroxy derivative, with a 1.