Spectroscopic and DFT Studies of Calix[4]arene: Time-dependent DFT Calculations for Elucidating Variation of the Excitation Energies with Geometry

2010 ◽  
Vol 57 (2(1)) ◽  
pp. 339-343 ◽  
Author(s):  
Bong H Boo
Keyword(s):  
Dft Calculations ◽  
Time Dependent ◽  
Dft Studies ◽  
Excitation Energies

scholarly journals Mechanistic insights for the photoredox organocatalytic fluorination of aliphatic carbons by anthraquinone using time-resolved and DFT studies

2017 ◽  
Vol 7 (4) ◽  
pp. 848-857 ◽  
Author(s):  
J. W. Kee ◽  
H. Shao ◽  
C. W. Kee ◽  
Y. Lu ◽  
H. S. Soo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Dft Studies ◽  
Time Resolved

Nanosecond TAS and DFT calculations reveal mechanistic insights for photoredox fluorination of aliphatic C–H bonds and evidence of an anthraquinone–Selectfluor® exciplex.

31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

scholarly journals Tautomerism and Self-Association in the Solution of New Pinene-Bipyridine and Pinene-Phenanthroline Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 298
Author(s):  
Atena B. Solea ◽  
Ivan Cornu ◽  
Vera Deneva ◽  
Aurelien Crochet ◽  
Katharina M. Fromm ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Structure Determination ◽  
Tautomeric Equilibrium ◽  
Dft Studies ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Self Association

Two novel pinene-type ligands have been synthesized and their tautomeric and self-associating behavior studied in solution and in the solid state. The first ligand, an acetylated derivative of 5,6-pinene-bipyridine, displays keto-enol tautomerism in solution. This tautomeric equilibrium was studied by NMR and UV-Vis spectroscopy in various solvents, and the results were compared with the ones obtained through DFT calculations. The second ligand was obtained by an unusual oxidation of the phenanthroline unit of a pinene-phenanthroline derivative. This compound exists as a single tautomer in solution and aggregates both in solution (as observed by NMR) and in the solid state through H-bonding as observed by X-ray structure determination and confirmed by DFT studies.

Experimental and DFT/Time-Dependent DFT Studies on Neutral and One-Electron-Reduced Quinoxaline and Pyrazine Precursors and Their Mononuclear (PdII, PtII) Derivatives

2014 ◽  
Vol 2014 (22) ◽  
pp. 3572-3581 ◽  
Author(s):  
Maria Pia Donzello ◽  
Giorgia De Mori ◽  
Elisa Viola ◽  
David Futur ◽  
Zhen Fu ◽  
...  
Keyword(s):  
Time Dependent ◽  
Dft Studies

NONADIABATIC TRANSITION OF THE FISSIONING NUCLEUS AT SCISSION: THE TIME SCALE

2012 ◽  
Vol 21 (05) ◽  
pp. 1250031 ◽  
Author(s):  
N. CARJAN ◽  
M. RIZEA
Keyword(s):  
Time Dependent ◽  
Time Interval ◽  
Short Time Interval ◽  
Excitation Energies ◽  
Nonadiabatic Transition ◽  
Dependent Potential ◽  
Sudden Approximation ◽  
Transition Times ◽  
Short Time ◽  
Neutron Multiplicities

A time-dependent approach to the scission process, i.e., to the transition from two fragments connected by a thin neck (deformation αi) to two separated fragments (deformation αf) is presented. This transition is supposed to take place in a very short time interval ΔT. Our approach follows the evolution from αi to αf of all occupied neutron states by solving numerically the two-dimensional time-dependent Schrödinger equation with time-dependent potential. Calculations are performed for mass divisions from AL = 70 to AL = 118(AL being the light fragment mass) taking into account all neutron states (Ω = 1/2, 3/2, …, 11/2) that are bound in 236 U at αi. ΔT is taken as parameter having values from 0.25×10-22 to 6×10-22 s. The resulting scission neutron multiplicities ν sc and primary fragments' excitation energies [Formula: see text] are compared with those obtained in the frame of the sudden approximation (ΔT = 0). As expected, shorter is the transition time more excited are the fragments and more neutrons are emitted, the sudden approximation being an upper limit. For ΔT = 10-22 which is a realistic value, the time dependent results are 20% below this limit. For transition times longer than 6×10-22 s the adiabatic limit is reached: No scission neutrons are emitted anymore and the excitation energy at αf is negligible.

scholarly journals Long-Range Corrected DFT Calculations of First Hyperpolarizabilities and Excitation Energies of Metal Alkynyl Complexes

ChemPhysChem ◽  
2018 ◽  
Vol 19 (12) ◽  
pp. 1537-1546 ◽  
Author(s):  
Mahesh S. Kodikara ◽  
Rob Stranger ◽  
Mark G. Humphrey
Keyword(s):  
Dft Calculations ◽  
Long Range ◽  
Excitation Energies

Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations

2020 ◽  
Vol 124 (13) ◽  
pp. 2579-2590
Author(s):  
Anshuman Kumar ◽  
Siobhan E. Toal ◽  
David DiGuiseppi ◽  
Reinhard Schweitzer-Stenner ◽  
Bryan M. Wong
Keyword(s):  
Electronic Structure ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Absorption Spectra ◽  
Time Dependent ◽  
Circular Dichroïsm
Sign in / Sign up

Export Citation Format

Share Document