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Quantum chemical study of electronic and structural properties of retinal and some aromatic analogs
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10.1063/1.2354498
/content/aip/journal/jcp/125/14/10.1063/1.2354498
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2354498

Figures

Image of FIG. 1.
FIG. 1.

Structural representations of all-E-trans-retinal (A), coumarin analogs of retinal (B and C), and polycyclic aromatic retinal analogs (D and E).

Image of FIG. 2.
FIG. 2.

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).

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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

Tables

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Table I.

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).

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Table II.

Frontier orbital energies for all molecular studies and their respective gap of energy calculated using the HF and DFT methods with the basis set.

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Table III.

Frontier molecular orbital representations calculated using the level of theory.

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Table IV.

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 .

Generic image for table
Table V.

Experimental and theoretical main absorption wavelengths of retinal and derivatives. The methodologies used in the calculations were and .

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/content/aip/journal/jcp/125/14/10.1063/1.2354498
2006-10-10
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum chemical study of electronic and structural properties of retinal and some aromatic analogs
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2354498
10.1063/1.2354498
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