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Analysis of electron correlation effects and contributions of NMR J-couplings from occupied localized molecular orbitals
(American Chemical Society, 2012-01)
NMR J-coupling calculations at the secondorder of polarization propagator approach, SOPPA, are among the most reliable. They include a high percentage of the total electron correlation effects in saturated and unsaturated ...
Infrared and theoretical calculations in 2-halocycloheptanones conformational analysis
(Pergamon-elsevier Science LtdOxfordInglaterra, 2012)
Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
(Elsevier Science, 2012-05)
In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, ...
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
(American Institute of Physics, 2015-12)
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized ...
Mono- and Bis-alkylated lumazine sensitizers: Synthetic, molecular orbital theory, nucleophilic index and photochemical studies
(Wiley Blackwell Publishing, Inc, 2021-01)
Mono- and bis-decylated lumazines have been synthesized and characterized. Namely, mono-decyl chain [1-decylpteridine-2,4(1,3H)-dione] 6a and bis-decyl chain [1,3-didecylpteridine-2,4(1,3H)-dione] 7a conjugates were ...
13C-NMR spectroscopy of β-nitrostyrenes. II 11. Mono-, bi- and tri-methoxy phenyl-substitutions and long distance electronic effects
(Marcel Dekker Inc., 2000)
By means of 13C-NMR spectroscopy and AM1 molecular orbital calculations of mono-, bi- and tri-methoxy-β-nitrostyrenes at the meta and para positions, we have characterized a long distance electronic charge transfer pattern ...
Elaboración de un texto de Química Orgánica
(Universidad Nacional del CallaoPE, 2013)
Primeramente se hace un bosquejo histérico de la Química a través del tiempo y en ella la Química Orgánica en particular. Seguidamente a través de las propiedades del átomo de Carbono se explica cómo se forman las diferentes ...
Elaboración de un texto de Química Orgánica
(Universidad Nacional del CallaoPE, 2013)
Primeramente se hace un bosquejo histérico de la Química a través del tiempo y en ella la Química Orgánica en particular. Seguidamente a través de las propiedades del átomo de Carbono se explica cómo se forman las diferentes ...
Kinetic temperatures toward X1/X2 orbit interceptions regions and giant molecular loops in the Galactic center region
(EDP Sciences, 2013)
Context. It is well known that the kinetic temperatures, Tkin, of the molecular clouds in the Galactic center region are higher than in
typical disk clouds. However, the Tkin of the molecular complexes found at higher ...