Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods

2006 ◽  
Vol 110 (6) ◽  
pp. 2269-2282 ◽  
Author(s):  
Patricia A. Hunt ◽  
Ian R. Gould
Keyword(s):  
Ab Initio ◽  
Structural Characterization ◽  
Chloride Ion ◽  
Ion Pair ◽  
Ab Initio Methods

Structural characterization of β-2′-pyridylaminocrotonoyl-2-pyridylamide by ESI-MS, NMR, single crystal X-ray analysis and ab initio methods

2003 ◽  
Vol 654 (1-3) ◽  
pp. 61-69 ◽  
Author(s):  
Borys Ośmiałowski ◽  
Katri Laihia ◽  
Elina Virtanen ◽  
Maija Nissinen ◽  
Erkki Kolehmainen ◽  
...  
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Structural Characterization ◽  
Ab Initio Methods ◽  
X Ray ◽  
Esi Ms

Thermal, Spectroscopic, and Ab Initio Structural Characterization of Carprofen Polymorphs

2011 ◽  
Vol 100 (6) ◽  
pp. 2321-2332 ◽  
Author(s):  
Giovanna Bruni ◽  
Fabia Gozzo ◽  
Doretta Capsoni ◽  
Marcella Bini ◽  
Piero Macchi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Characterization

Structural Characterization of Organocuprate reagents. EXAFS Spectroscopy and ab Initio Calculations

1995 ◽  
Vol 117 (50) ◽  
pp. 12489-12497 ◽  
Author(s):  
Timothy L. Stemmler ◽  
Terence M. Barnhart ◽  
James E. Penner-Hahn ◽  
Charles E. Tucker ◽  
Paul Knochel ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Characterization ◽  
Exafs Spectroscopy ◽  
Organocuprate Reagents

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.

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