Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases

2006 ◽  
Vol 45 (26) ◽  
pp. 11051-11059 ◽  
Author(s):  
Jakub Chalupský ◽  
Frank Neese ◽  
Edward I. Solomon ◽  
Ulf Ryde ◽  
Lubomír Rulíšek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Reaction Intermediates ◽  
Multicopper Oxidases

scholarly journals Multireference Ab Initio Calculations ofgtensors for Trinuclear Copper Clusters in Multicopper Oxidases

2010 ◽  
Vol 114 (22) ◽  
pp. 7692-7702 ◽  
Author(s):  
Steven Vancoillie ◽  
Jakub Chalupský ◽  
Ulf Ryde ◽  
Edward I. Solomon ◽  
Kristine Pierloot ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Multicopper Oxidases ◽  
Copper Clusters

An ab initio molecular orbital study of the geometry of the dicationic Wallach rearrangement intermediate

2003 ◽  
Vol 81 (6) ◽  
pp. 535-541 ◽  
Author(s):  
Robin A Cox ◽  
David YK Fung ◽  
Imre G Csizmadia ◽  
Erwin Buncel
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Acid Catalysis ◽  
Parent Compound ◽  
Methyl Groups ◽  
Intermediate Structure ◽  
Reaction Intermediates ◽  
Aromatic Rings ◽  
Molecular Orbital Study ◽  
Good Agreement

Ab initio calculations have been performed on several different structures for the dicationic intermediate proposed for the Wallach rearrangement of aromatic azoxy compounds to hydroxy-substituted azo systems in strongly acidic media. For the unsubstituted parent compound azoxybenzene, these calculations reveal that the preferred structure for the intermediate is planar, as previously assumed, but bent rather than linear as we have formulated it. The presence of two methyl groups at the para positions of both aromatic rings does not change this situation, but six methyl groups at all para and ortho ring positions lead to a different preferred structure — still bent but with the two aromatic rings now at 90° to one another rather than being coplanar — undoubtedly due to steric interference between the ortho methyl groups. In all the cases examined the two positive charges reside primarily in the aromatic rings rather than on the nitrogens, which are sp2 hybridized and still have their lone pairs. The overall structures can best be regarded as two six-electron π systems joined together, with little communication between the two rings. For the most part the calculations are in good agreement with experimental observations. Recent calculations on other possible reaction intermediates by other groups are also discussed.Key words: Ab initio calculations, Wallach rearrangement, azoxyarenes, reaction intermediate, acid catalysis, intermediate structure, reaction mechanism.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

2020 ◽  
Vol 55 (1) ◽  
pp. 108-113
Author(s):  
M. A. Mehrabova ◽  
H. S. Orujov ◽  
N. H. Hasanov ◽  
A. I. Kazimova ◽  
A. A. Abdullayeva
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Semimagnetic Semiconductors
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