Zobrazeno 1 - 10
of 22
pro vyhledávání: '"J.J. Queralt"'
Autor:
Juan Andrés, J.J. Queralt, J. A. Santaballa, Moisés Canle L, Julio R. Sambrano, J Hermógenes Cobas
Publikováno v:
Chemical Physics. 280:1-14
A combined theoretical and experimental study to elucidate the molecular mechanism for the Grob fragmentation of different ( N -halo)-2-amino cyclocarboxylates with the nitrogen atom in exocyclic position: ( N -Cl)-2-amino cyclopropanecarboxylate ( 1
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 544:151-157
The zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G ∗∗ level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen
Publikováno v:
Chemical Physics. 264:333-340
B3LYP/6-31++G** calculations to study seven tautomers of 5-methylcytosine in aqueous media have been carried out. Optimized geometries and relative stabilities for the different tautomers have been calculated in the gas phase, including interaction w
Publikováno v:
Química Nova. 22:501-505
Ab initio Hartree-Fock (HF), Density Functional (B3LYP) and electron correlation (MP2) methods have been used to caracterize the aqueous medium intramolecular hydrogen bond in a-alanine. The 6-31G* and 6-31++G** were taken from Gaussian94 library. We
Publikováno v:
Scopus-Elsevier
Intramolecular proton transfer from oxygen to nitrogen atoms in the α-alanine amino acid has been studied by ab initio methods at the HF/6-31G*, HF/6-31++G** and MP2/6-31++G** levels of calculation including the solvent effects by means of self-cons
Publikováno v:
Scopus-Elsevier
Stationary points were localized and characterized on potential energy surfaces for the unimolecular decomposition of the anionic form of N-chloro-α-glycine in its singlet and triplet electronic states by means of QCISD(T), DFT and MCSCF methods. Th
Publikováno v:
Journal of Physical Organic Chemistry. 9:371-380
Publikováno v:
Scopus-Elsevier
B3LYP/6-31++G ∗∗ and MP2/6-31++G ∗∗ calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction field theory with two cont
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41b3f75a2a98dac3cfd73da347592150
http://www.scopus.com/inward/record.url?eid=2-s2.0-0001442135&partnerID=MN8TOARS
http://www.scopus.com/inward/record.url?eid=2-s2.0-0001442135&partnerID=MN8TOARS
Publikováno v:
Scopus-Elsevier
A quantum chemical study is reported of the variation of the energy gap between the singlet ground (S) and first triplet (T) states for 1,2-dihydroxyethylene as a function of the rotational angle around the central double bond (O) and the pyramidaliz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::578e138376dc2dae76169daab3affae0
http://www.scopus.com/inward/record.url?eid=2-s2.0-0001298629&partnerID=MN8TOARS
http://www.scopus.com/inward/record.url?eid=2-s2.0-0001298629&partnerID=MN8TOARS
Publikováno v:
Scopus-Elsevier
Two molecular mechanisms for the decomposition of N-chloro-α-amino acids in aqueous solution can be proposed: the first one takes place in the singlet electronic state; the second one, through a vertical excitation of the N-chloro-α-amino acid from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11586b5b09df3fc44ecf42dff49f6b4e
http://www.scopus.com/inward/record.url?eid=2-s2.0-0032512503&partnerID=MN8TOARS
http://www.scopus.com/inward/record.url?eid=2-s2.0-0032512503&partnerID=MN8TOARS