Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

2016 ◽  
Vol 120 (42) ◽  
pp. 24335-24345 ◽  
Author(s):  
Oscar Baseggio ◽  
Daniele Toffoli ◽  
Giovanna Fronzoni ◽  
Mauro Stener ◽  
Luca Sementa ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Complex ◽  
Circular Dichroïsm ◽  
Complex Polarizability ◽  
Dependent Density

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory

2000 ◽  
Vol 122 (8) ◽  
pp. 1717-1724 ◽  
Author(s):  
Filipp Furche ◽  
Reinhart Ahlrichs ◽  
Claudia Wachsmann ◽  
Edwin Weber ◽  
Adam Sobanski ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density

scholarly journals Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

2020 ◽  
Author(s):  
Simone Ghidinelli ◽  
Giovanna Longhi ◽  
Sergio Abbate ◽  
Christof Hättig ◽  
Sonia Coriani
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Dipole Transition ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density

The UV-Vis absorption and Magnetic Circular Dichroism spectra of naphthalene and some of its derivatives have been simulated at the Coupled Cluster Singles and<br>Approximate Doubles (CC2) level of theory, and at the Time-Dependent Density Functional Theory level (TD-DFT) using the B3LYP and CAM-B3LYP functionals. DFT and CC2 predict in general opposite energetic ordering of the Lb and La transitions (in gas phase), as previously observed in adenine. The CC2 simulations of UV and MCD spectra show the best agreement with the experimental data. Analysis of the Cartesian<br>components of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretation<br>of the electronic transitions and the Faraday B term inversion among the naphthalene<br>derivatives.

Synthesis and photochromic circular dichroism of 2,7-di-tert-butyl-10b,10c-dimethyl-pyrazino[2,3-e]dihydropyrene

2015 ◽  
Vol 93 (12) ◽  
pp. 1321-1325 ◽  
Author(s):  
Tsuyoshi Sawada ◽  
Yukari Akazawa ◽  
Yu Narazaki ◽  
Shingo Kubo ◽  
Kazuaki Nanamura
Keyword(s):  
Circular Dichroism ◽  
Density Functional ◽  
Time Dependent ◽  
Molecular Devices ◽  
Chiral Hplc ◽  
Photochromic Properties ◽  
Functional Theory ◽  
Tert Butyl ◽  
Circular Dichroïsm ◽  
Dependent Density

2,7-Di-tert-butyl-10b,10c-dimethyl-pyrazino[2,3-e]dihydropyrene was prepared and its photochromic properties were studied. The open form of the molecule was separated into its constituent enantiomers by chiral HPLC. The absolute structures of the enantiomers were determined by using spectra predicted with time-dependent density functional theory. Photoswitchable circular dichroism properties of 2,7-di-tert-butyl-10b,10c-dimethyl-pyrazino[2,3-e]dihydropyrene were observed, suggesting its potential for application in molecular devices.

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