Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations

2010 ◽  
Vol 12 (26) ◽  
pp. 7276 ◽  
Author(s):  
Marina Radoul ◽  
Mahesh Sundararajan ◽  
Alexey Potapov ◽  
Christoph Riplinger ◽  
Frank Neese ◽  
...  
Keyword(s):  
Epr Spectroscopy ◽  
High Field ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nitrosyl Complex ◽  
Field Pulse ◽  
Pulse Epr

scholarly journals Electron nuclear interactions in spin-3/2 color centers in silicon carbide: A high-field pulse EPR and ENDOR study

2021 ◽  
Vol 104 (12) ◽  
Author(s):  
Victor A. Soltamov ◽  
Boris V. Yavkin ◽  
Georgy V. Mamin ◽  
Sergei B. Orlinskii ◽  
Ilia D. Breev ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
High Field ◽  
Color Centers ◽  
Field Pulse ◽  
Nuclear Interactions ◽  
Pulse Epr

High-field pulse EPR instrumentation

2009 ◽  
pp. 216-233 ◽  
Author(s):  
Graham M. Smith ◽  
Paul A. S. Cruickshank ◽  
David R. Bolton ◽  
Duncan A. Robertson
Keyword(s):  
High Field ◽  
Field Pulse ◽  
Pulse Epr

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

EPR Spectroscopy Elucidates the Electronic Structure of [FeV(O)(TAML)] Complexes

2021 ◽  
Author(s):  
Yujeong Kim ◽  
Jin Kim ◽  
Linh. K. Nguyen ◽  
Yong-Min Lee ◽  
Wonwoo Nam ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Epr Spectroscopy ◽  
Macrocyclic Ligands ◽  
Spin Hamiltonian ◽  
Pulse Epr ◽  
Hamiltonian Parameters

Multifrequency, multitechnique pulse EPR spectroscopy was employed to unravel the spin Hamiltonian parameters of 17O in the [FeV=O] moiety with two different tetraamido macrocyclic ligands (TAMLs), [FeV(O)(TAML-1)]– (1, H4(TAML-1) =...

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole
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