Characterization of the Al(III) binding site of protocatechuic acid by electronic spectroscopy and quantum chemical calculations

2007 ◽  
Vol 434 (1-3) ◽  
pp. 155-159 ◽  
Author(s):  
Erwan André ◽  
Jean-Paul Cornard ◽  
Christine Lapouge
Keyword(s):  
Binding Site ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Protocatechuic Acid ◽  
Electronic Spectroscopy

Characterization of the divalent metal binding site of bacterial polysaccharide deacetylase using crystallography and quantum chemical calculations

2014 ◽  
Vol 82 (7) ◽  
pp. 1311-1318 ◽  
Author(s):  
Md Munan Shaik ◽  
Nicholus Bhattacharjee ◽  
Anirban Bhattacharjee ◽  
Martin J. Field ◽  
Giuseppe Zanotti
Keyword(s):  
Binding Site ◽  
Quantum Chemical Calculations ◽  
Metal Binding ◽  
Quantum Chemical ◽  
Divalent Metal ◽  
Bacterial Polysaccharide ◽  
Metal Binding Site

Al(III) complexation by alizarin studied by electronic spectroscopy and quantum chemical calculations

Polyhedron ◽  
2011 ◽  
Vol 30 (13) ◽  
pp. 2326-2332 ◽  
Author(s):  
Stéphanie Say-Liang-Fat ◽  
Jean-Paul Cornard
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Electronic Spectroscopy

scholarly journals Quantum-chemical calculations of the products and energies of electron induced ionization of 2-Furanmethanol, Tetrahydro-and 3-Furanol

2008 ◽  
Vol 6 (1) ◽  
pp. 127-139 ◽  
Author(s):  
P. Papp ◽  
P. Mach ◽  
J. Urban ◽  
S. Matejcík
Keyword(s):  
Ab Initio ◽  
Electron Impact ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Impact Ionization ◽  
Theoretical Treatment ◽  
Ab Initio Methods ◽  
Conformational Studies ◽  
Fragmentation Patterns

A theoretical treatment is used to perform conformational studies of title compounds, which was previously successfully used within our group for characterization of fragmentation patterns of some bio-molecules. Now we present studies of electron impact ionization of 2 Furanmethanol, Tetrahydro (C5H10O2) and 3-Furanol, Tetrahydro (C4H8O2), both as important models for more complicated compounds like nucleic acids. In this paper geometry of the neutral and cationic conformers of these two molecules was optimized on the DFT level with B3LYP functional, and ionization energies were estimated. DFT calculated results are supplemented with G3MP2 calculations, and a set of higher-level ab initio methods were empirically corrected to obtain more reliable results.

Sign in / Sign up

Export Citation Format

Share Document