Structural representations of all-E-trans-retinal (A), coumarin analogs of retinal (B and C), and polycyclic aromatic retinal analogs (D and E).
All-E-trans-retinal representations plotted from results calculated with semiempirical, , and methods: (a) bond lengths and (b) bond angle. The experimental results plotted were obtained from the literature (Ref. 28).
Bond lengths of polyenic chain calculated for the retinal and derivatives: (a) using the Hartree-Fock method and and (b) using the B3LYP functional and the same basis set. Bond angles along the polyenic chain calculated for the retinal and derivatives: (c) using the and (d) using the B3LYP functional and the same basis set.
Atomic charges derived from electrostatic potential (CHELPG): (a) calculated using the Hartree-Fock method and basis set and (b) calculated using B3LYP functional and the same basis set.
Electronic absorption spectra (UV) of retinal and analogs calculated in vacuum using the ZINDO/S-CIS method from the full optimized structures, obtained using the B3LYP functional and basis set: (a) coumarinic derivatives and (b) polycyclic aromatic analogs
Root-mean-square errors (RMSEs) calculated from the bond lengths and bond angles of the carbons of all--trans-retinal compared to experimental data (Ref. 28).
Frontier orbital energies for all molecular studies and their respective gap of energy calculated using the HF and DFT methods with the basis set.
Frontier molecular orbital representations calculated using the level of theory.
Experimental and theoretical main absorption wavelengths of retinal and derivatives. The methodologies used in the calculations were ZINDO/S-CIS//AM1, ZINDO/S-CIS//AM1, , and .
Experimental and theoretical main absorption wavelengths of retinal and derivatives. The methodologies used in the calculations were and .
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