Dicyano and pyridine derivatives of ß-carotene: synthesis and vibronic, electronic, and photophysical properties

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Cruz, Arvin John Filoteo
Siam, Khamis
Rillema, D. Paul

The journal of physical chemistry. A. 2011 Feb 17; 115(6): 1108-16.


Density functional theory and time-dependent density functional theory calculations provide pictures of the molecular orbitals involved in the ground and excited states of two cyano derivatives of 8′-apo-β-caroten-8′-al synthesized via an acid−base-catalyzed Knoevenagel condensation reaction. Population analysis shows that the symmetry-allowed transition, S0 (1Ag) → S2 (1Bu) based on the C2h symmetry is a HOMO (highest occupied molecular orbital) to LUMO (lowest unoccupied molecular orbital) π → π* transition with electron densities located mostly on the polyene chain. Calculated and actual steady-state absorption spectra show similar features with low-energy peak maxima between 550 and 600 nm.

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