Zobrazeno 1 - 10
of 75
pro vyhledávání: '"Claude Giessner-Prettre"'
Publikováno v:
International Journal of Quantum Chemistry. 18:39-66
A method of NMR spectroscopy which involves the computation of magnetic shielding constants from xyz coordinates, taking into consideration the contribution to shielding from ring current fields, the diamagnetic and paramagnetic components of the ato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60372314a414deeb73a8ab0e1853607f
https://doi.org/10.1002/qua.560180705
https://doi.org/10.1002/qua.560180705
Publikováno v:
International Journal of Quantum Chemistry. 16:491-501
The magnetic shielding constants of. carbon 13 and hydrogen nuclei of the dimethylphosphate anion are calculated for the gauche-gauche and gauche-trans conformations of the molecule as a function of the rotational angles about the PO and CO bonds. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::efbb57005e02b7cf60b42f8a7f6f16ae
https://doi.org/10.1002/qua.560160735
https://doi.org/10.1002/qua.560160735
Publikováno v:
International Journal of Quantum Chemistry. 7:295-305
The molecular orbital INDO method is used for the calculation of long-range NMR proton-proton coupling constants between H1, and protons of the base and between the protons of the furanose ring in purine and pyrimidine nucleosides. The computations s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86021e60a352d50ff7d8b9e659190ec4
https://doi.org/10.1002/qua.560070736
https://doi.org/10.1002/qua.560070736
Autor:
Stéphanie Desjardins, Olivier Parisel, Hassan Oulyadi, Daniel Davoust, Jacques Maddaluno, Claude Giessner-Prettre, Karine Flinois
Publikováno v:
Organometallics. 22:4090-4097
A set of high-field, low-temperature NMR experiments has been conducted on various mixtures of Me 6 Li and 6 LiBr in toluene. All the 6 Li and 1 H signals of the (MeLi) n (LiBr) 4 - n aggregates were unambiguously assigned via one- and two- dimension
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e89cbcd346229d98a475c6c36d3c0496
https://doi.org/10.1021/om030205r
https://doi.org/10.1021/om030205r
Autor:
François Durant, and Antonio Marquez, ‡ Claude Giessner-Prettre, Nohad Gresh, Florence Lebon, Marie Ledecq
Publikováno v:
Scopus-Elsevier
We have previously developed a new family of organometallic complexes targeting the HIV-1 protease, an enzyme that is essential for viral maturation. Among these, two Cu2+ complexes C1 and C2 were synthesized from flexible ligands L1, N1-(4-methyl-2-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::deb1d6f9ae1f764856f5b7bab4b9575d
https://doi.org/10.1021/jp0354604
https://doi.org/10.1021/jp0354604
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 458:27-39
The electrostatic and polarization energies are essential contributions to the total intermolecular interaction energy. They can be critically dependent, in ab initio SCF supermolecule computations, as well as in ab initio-grounded molecular mechanic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::156bc2c641f8e221b32426e2af9ffacb
https://doi.org/10.1016/s0166-1280(98)00346-7
https://doi.org/10.1016/s0166-1280(98)00346-7
Publikováno v:
The Journal of Organic Chemistry. 62:1439-1448
Molecular mechanics (SIBFA)/continuum reaction field computations have been performed on 2-furfuryl fumarates (1). The results show that the presence of a methyl or gem-dimethyl substituent on the diene−dienophile linker and also polar solvents suc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05498d9e13063ba5de8c90c9d61cbf99
https://doi.org/10.1021/jo9609586
https://doi.org/10.1021/jo9609586
Publikováno v:
The Journal of Physical Chemistry. 100:6819-6824
The most widely accepted mechanism for the molecular dioxygen bioactivation by dicopper monooxidases, or their biomimetic models, in arene oxidation relies on a direct electrophilic oxygen transfer from an intermediate μ-η2:η2 peroxo dicopper comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b492d44eebfd2823fae9edf948bfcdaa
https://doi.org/10.1021/jp951690+
https://doi.org/10.1021/jp951690+
Publikováno v:
Chemical Physics Letters, Vol. 250, No 2 (1996) pp. 178-186
The electroaffinity of the 0 2 molecule is revisited using density functional theory (DFF) and perturbation treatments built on a MCSCF wavefunction that includes most of the non-dynamic correlation effects (MC/P approach). Using a standard 6-31 + G
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1310462fe91f75939e78e1a3bb412f45
https://doi.org/10.1016/0009-2614(96)00016-4
https://doi.org/10.1016/0009-2614(96)00016-4
Publikováno v:
Biopolymers. 36:765-780
An integrated procedure that computes in a consistent way both the intermolecular interaction energies and the solvation energies is reported. It interfaces the Sum of Interactions Between Fragments Ab initio computed molecular mechanics and the Lang
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b715db7cc7441c6746cfb9784dc39047
https://doi.org/10.1002/bip.360360609
https://doi.org/10.1002/bip.360360609