#frontier orbitals
Every note tagged #frontier orbitals, newest first — or browse the full archive.
How the donor closes the gap: para-substituent effects in a minimal push-pull dye
A four-point series of para-X-benzylidenemalononitriles (X = H, F, NH₂, NMe₂) shows how donor strength moves the HOMO and LUMO, and explains why para-fluorine acts as a weak net donor in this minimal push-pull scaffold.
Frontier-orbital levels across the donor series
HOMO and LUMO energies of the four BMN molecules under CAM-B3LYP and B3LYP (def2-TZVP). Stronger donors raise the HOMO more than the LUMO, closing the gap.
How the acceptor closes the gap: acceptor-strength effects in para-methoxy push-pull dyes
A three-point series of para-methoxy push-pull dyes with CN, DCV, and TCF acceptors shows how acceptor strength moves the HOMO and LUMO, and how the HOMO-LUMO gap closes as the acceptor strengthens.
Frontier-orbital levels across the acceptor series
HOMO and LUMO energies of MeO-Ph-CN, MeO-Ph-DCV, and MeO-Ph-TCF under CAM-B3LYP and B3LYP (def2-TZVP). Stronger acceptors lower the LUMO and close the gap.