TD-DFT modeling of the circular dichroism for a tryptophan zipper peptide with coupled aromatic residues

Chirality ◽  
2009 ◽  
Vol 21 (1E) ◽  
pp. E163-E171 ◽  
Author(s):  
Anjan Roy ◽  
Petr Bouř ◽  
Timothy A. Keiderling
Keyword(s):  
Circular Dichroism ◽  
Aromatic Residues ◽  
Dft Modeling ◽  
Td Dft ◽  
Tryptophan Zipper ◽  
Circular Dichroïsm

TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

2015 ◽  
Vol 119 (21) ◽  
pp. 5476-5489 ◽  
Author(s):  
Tobias Fahleson ◽  
Joanna Kauczor ◽  
Patrick Norman ◽  
Fabrizio Santoro ◽  
Roberto Improta ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Nucleic Acids ◽  
Magnetic Circular Dichroism ◽  
Circular Dichroism Spectra ◽  
Td Dft ◽  
Pyrimidine Bases ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra

Tetraarylcyclobutadienecyclopentadienylcobalt Complexes: Synthesis, Electronic Spectra, Magnetic Circular Dichroism, Linear Dichroism, and TD DFT Calculations

2014 ◽  
Vol 33 (13) ◽  
pp. 3251-3264 ◽  
Author(s):  
Gregg S. Kottas ◽  
Thierry Brotin ◽  
Peter F. H. Schwab ◽  
Kamal Gala ◽  
Zdeněk Havlas ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Spectra ◽  
Magnetic Circular Dichroism ◽  
Linear Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm

Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species

2006 ◽  
Vol 10 (10) ◽  
pp. 1219-1237 ◽  
Author(s):  
John Mack ◽  
Nagao Kobayashi ◽  
Martin J. Stillman
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Magnetic Circular Dichroism ◽  
Cation Radical ◽  
Circular Dichroism Spectroscopy ◽  
Metal Phthalocyanine ◽  
Cation Radicals ◽  
Magnetic Circular Dichroism Spectroscopy ◽  
Td Dft ◽  
Circular Dichroïsm

The results of INDO/s and TD-DFT calculations for neutral ZnPc (−2), unligated [ ZnPc (−1)]+ and chloride anion ligated [( Cl ) ZnPc (−1)] cation radicals, the [ ZnPc (−3)]− radical anion and [ ZnPc (−4)]2− dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment of several key spectral features remains problematic, however, when band polarization information derived from magnetic circular dichroism spectroscopy is taken into consideration.

Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations

2008 ◽  
Vol 102 (3) ◽  
pp. 466-471 ◽  
Author(s):  
Katsunori Nakai ◽  
Kei Kurotobi ◽  
Atsuhiro Osuka ◽  
Masanobu Uchiyama ◽  
Nagao Kobayashi
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm
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