Density functional theory electronic circular dichroism

Goerigk L, Grimme S (2009) Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory. J Phys Chem A 113 767-776... 

GTP = 5 -guanosine triphosphate AE = Activating enzyme BAN = Backbone amide nitrogen BioB = Biotin synthase CD = Circular dichroism cyt = Cytochrome DFT = Density functional theory DMSO = Dimethylsulfoxide Dx = Desulforedoxin ENDOR = Electron-nuclear double resonance EPR = Electron paramagnetic resonance ESEEM = Electron-spin echo envelop modulation ETF = Electron transferring flavoprotein EXAFS = Extended x-ray absorption fine structure FAD = Flavin adenine dinucleotide Fd = Ferredoxin FMN = Flavin mononucleotide FNR = Fumarate-nitrate reduction FTIR =... 

X-ray crystallography, electron paramagnetic resonance (EPR), X-ray absorption (XAS), resonance Raman (rR), extended X-ray absorption fine structure (EXAFS), magnetic circular dichroism (MCD), and nuclear magnetic resonance (NMR) spectroscopies, as well as by density functional theory (DPT), suggesting that the Cua site adopts a characteristic molecular structure [7-21]. 

One prominent member of this class of natural products is diversonol (185), which was isolated by Turner in 1978 [128]. Its absolute configuration was determined by Krohn et al. [129] using CD spectroscopy and time dependent density functional theory calculations for electronic circular dichroism (TDDFT ECD) calculations. As discussed in Chapter 14.2, Erase et al. [71, 72] published the first enantioselective synthesis of 185 in 2011 using an anionic domino process. 

In the present article, the absorption properties of the two native proteins, as well as the ESR and circular dichroism (CD) parameters, will be analyzed, at density functional theory (DFT) and time-dependent DFT (TD-DFT) level. The use of hybrid QM/MM approach will allow us to take into account the role of the macromolecular environment [32-37]. The evolution of the spectroscopic parameters with mutations will be also considered. The use of natural transition orbitals (NTOs) [26, 38] techniques will allow us to perform a systematic analysis of the nature and electronic properties of the excited states. 

At present, the density functional theory (DFT) prevails in calculations of the structural and spectral parameters of transition metal complexes [18]. For this reason, and thanks to our previous positive experience with simulation and interpretation of the UV-Vis, IR, electronic and vibrational circular dichroism (BCD and VCD) spectra of chiral vanadium complexes [19], we decided to use the DFT methods as the main tool in the present work as weU. We shall present the calculated molecular stractures, vibrational and electronic spectra, as well as the V chemical shifts of the chosen anions of the vanadium(V) tartrato complexes. Where applicable, results are confronted with the available experimental data, with the aim to assess the reliability of the individual methods for future calculations of a similar kind. 

Circular Dichroism Electronic Configuration Interaction Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Force Fields A Brief Introduction Force Fields A General Discussion Geometry Optimization I Geometry Optimization 2 Infrared Data Correlations with Chemical Structure Intensities of Infrared and Raman Bands Magnetic Circular Dichroism of it Systems Molecular Magnetic Properties. 

Stephens, P.J., McCann, D.M., Devlin, E.J., and Smith, A.B.lll (2006) Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational drcular dichroism the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate./. Nat. Prod., 69,1055—1064. 

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