Photophysics and Photochemistry of Thymine Deoxy-Dinucleotide in Water: A PCM/TD-DFT Quantum Mechanical Study

2012 ◽  
Vol 116 (49) ◽  
pp. 14261-14274 ◽  
Author(s):  
Roberto Improta
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study

Study of absorption spectra of organic light emitting materials (triphenyl derivatives of amine): A quantum mechanical study

2017 ◽  
Vol 3 (01) ◽  
Author(s):  
Jitendra Kumar P. Deshmukh ◽  
Ankur Trivedi ◽  
Deep Kumar ◽  
Devesh Kumar
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Derivatives Of

Density Functional theory (DFT) is used to study the effect of substituents on the electronic and optical property of organic light emitting material 1,3,5-tris(4’-(1’’- phenyl-benzimidazol-2’’- yl)phenyl) amine (TPBB) and its derivatives (MeO-TPBB, Br-TPBB and Bu-TPBB ). TD – DFT has been used to study the absorption spectra of these molecules. This study suggests that each derivative of TPBB shows a UV – VIS spectra at slightly different frequency.

scholarly journals Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

2017 ◽  
Vol 16 (9) ◽  
pp. 1415-1423 ◽  
Author(s):  
L. Martinez-Fernandez ◽  
T. Fahleson ◽  
P. Norman ◽  
F. Santoro ◽  
S. Coriani ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Magnetic Circular Dichroism ◽  
Electronic States ◽  
Photon Absorption ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra

The excited electronic states of thiouracils, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the TD-DFT level of theory.

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