Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: Comparison between coupled-cluster and time-dependent density functional theory calculations and experiments

Article Abstract:

A joint theoretical-experimental study on the optical properties of 5-N-succinimidyl-2.2 -bithiophene (NS-2T), a prototype system for a new class of biomarkers was conducted, and time-dependent density functional theory (TD-DFT) and approximate coupled-cluster single and doubles (CC2) calculations were performed in the ground and excited states. Results showed that CC2 and TD-DFT can very well describe the absorption and photoluminescence energies of the three systems, but the presence of several charge-transfer transitions in the TD-DFT spectrum of NS-2T required the use of a correlated method to validate the TD-DFT results.

Analysis, Charge transfer, Photoluminescence, Thiophene

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Density functional theory calculations of the structure and the 15N and 13C chemical shifts of methyl bacteriopheophorbide a and bacteriochlorophyll a

Article Abstract:

A study was conducted to carry out ab initio density functional theory chemical shift computations and geometry optimizations in methyl bacteriopheophorbide a using the D95 and D95** basis sets, and in bacteriochlorophyll by the LanL2DZ basis set. Experimental results indicated the possibility of computing chemical shifts in large systems. In addition, findings showed that the chemical shifts were sensitive to the geometries utilized in the computation.

Research, Organic compounds

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Cluster models and ab initio calculations of (super 19)F NMR isotropic chemical shifts for inorganic fluorides

Article Abstract:

(super 19)F NMR isotropic chemical shift calculations are performed in crystallized compounds using the GIAO method with the B3LYP hybrid functional at DFT level. Clusters centered on the studied fluorine atoms mimic the crystalline structures.

Optical properties, Fluorides

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