Ortho Hydrogen
Mostrando 1-12 de 17 artigos, teses e dissertações.
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1. Evaluation of supramolecularity of triazenide complexes mononuclear and binuclear of Ag(I) / Avaliação da Supramolecularidade de complexos triazenidos mononucleares e binucleares de Ag(I)
This work presents the synthesis and the investigation of the crystalline and molecular structure of five new mononuclear or binuclear complexes of Ag(I) with monocatenated triazenido ligands. The mononuclear complexes were synthesized from the binucleares complexes. With the addition stoichiometric of the ligand triphenylphosphine occurs the split of the bi
Publicado em: 2009
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2. Absorption spectrum of the ortho-betaine in Water: a Study Theoretical Method using Sequential Monte Carlo/Mechanics Quantum / Espectro de Absorção da Orto-betaína em Água: um Estudo Teórico usando o Método Seqüencial Monte Carlo/Mecânica Quântica
Using sequential Monte Carlo simulation and quantum mechanics calculations(S-QM/MM) based on the TD-DFT methods we have been used to study the solvatochromic shift of the orto-betaine in water. Statistically uncorrelated configurations have been obtained from MC simulations with unpolarized and in-solution polarized solute. To account for the solute electron
Publicado em: 2009
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3. Espectro de Absorção da Orto-betaína em Água: um Estudo Teórico usando o Método Seqüencial Monte Carlo/Mecânica Quântica / Absorption spectrum of the ortho-betaine in Water: a Study Theoretical Method using Sequential Monte Carlo/Mechanics Quantum
Using sequential Monte Carlo simulation and quantum mechanics calculations(S-QM/MM) based on the TD-DFT methods we have been used to study the solvatochromic shift of the orto-betaine in water. Statistically uncorrelated configurations have been obtained from MC simulations with unpolarized and in-solution polarized solute. To account for the solute electron
Publicado em: 2009
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4. Molecular modeling of arylpiperazine compounds and their interactions with the 5-HT1A receptor / Modelagem molecular de compostos arilpiperazínicos e suas interações com o receptor 5-HT1A
Selective serotonin reuptake inhibitors (SSRIs) are the most important class of antidepressants in current clinical use. However, they present the serious drawback of a delay of two to six weeks in the onset of therapeutic effect. Clinical studies have shown that when a 5-HT1A receptor antagonist is administrated along with a SSRI, an increase of extracellul
Publicado em: 2008
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5. Reações de carbociclização radicalar de orto-iodoaliloxibenzoatos derivados de d-glicose e d-galactose e comparação com as reações de seus análogos benzamidas
Two ortho-iodoallyloxybenzoates, methyl 4-O-allyl-2,3-di-O-benzyl-6-O-(2-iodobenzoyl)- alpha-D-glucopyranoside (3) and methyl 4-O-allyl-2,3-di-O-benzyl-6-O-(2-iodobenzoyl)- alpha-D-galactopyranoside (4) were synthesized in seven conventional steps from methyl alpha-D-glucopyranoside and methyl alpha-D-galactopyranoside, respectively. Bu3SnH-mediated aryl rad
Química Nova. Publicado em: 2005-12
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6. Efeitos da beta-polinitração na eficiência catalítica de rutenioporfirinas em reações de oxidação de cicloexano
Rutheniumporphyrins, especially with several nitro groups in b-positions, were used in the cyclohexane oxidation in the presence of iodosylbenzene, hydrogen peroxide and sodium hypochlorite as oxygen donors, under mild conditions. The beta-polynitrated complexes were able to promote the catalytic cyclohexane oxidation. They show an exceptionally high catalyt
Química Nova. Publicado em: 2004-04
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7. Kinetic theory of quantum ideal gases. / Teoria cinética dos gases ideias quânticos.
The aim of this work is the determination of the coefficients of shear viscosity and thermal conductivity of quantum ideal gases. In the calculation of the transport coefficients two aspects have been taken into account: a classical statistical with quantum cross-sections and a quantum statistical with quantum cross-sections. In the first case, an alternativ
Publicado em: 1993
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8. Pressure-enhanced ortho-para conversion in solid hydrogen up to 58 GPa
We measured the ortho-para conversion rate in solid hydrogen by using Raman scattering in a diamond-anvil cell, extending previous measurements by a factor of 60 in pressure. We confirm previous experiments that suggested a decrease in the conversion rate above about 0.5 GPa. We observe a distinct minimum at 3 GPa followed by a drastic increase in the conver
The National Academy of Sciences.
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9. Method using ortho-tolidine for the quantitative determination of haemoglobin in serum and urine
Following a study of the spectrophotometric properties of ortho-tolidine and its oxidation products, with particular attention to variation brought about by change in the hydrogen ion concentration, a method for the quantitative estimation of haemoglobin in serum and urine in which ortho-tolidine is substituted for benzidine in a peroxidase system is describ
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10. Cooperative anion binding and electrochemical sensing by modular podands
A series of podands based on two or three hydrogen bonding “arms” situated in mutually ortho, meta, or para relationships about an aryl core have been prepared, and their affinities for simple inorganic anions were measured. Of the two-arm hosts the meta compound and to a lesser extent the ortho host exhibit a cooperative anion binding effect. The two ar
National Academy of Sciences.
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11. Potency of Michael reaction acceptors as inducers of enzymes that protect against carcinogenesis depends on their reactivity with sulfhydryl groups
Induction of phase 2 enzymes and elevations of glutathione are major and sufficient strategies for protecting mammals and their cells against the toxic and carcinogenic effects of electrophiles and reactive forms of oxygen. Inducers belong to nine chemical classes and have few common properties except for their ability to modify sulfhydryl groups by oxi
The National Academy of Sciences.
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12. Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H2 and 2H + 2H2
We calculate equilibrium rate constants for ortho-para conversion in hydrogen and deuterium by an atomic mechanism. The calculations are based on an accurate ab initio potential surface, transition state theory, and an adiabatic transmission coefficient. The calculated rate constants are demonstrated to be reliable within 40-50%, and they agree with experime