Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Iolanta I. Balan"'
Autor:
Iolanta I. Balan, Natalia N. Gorinchoy
Publikováno v:
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 6, Iss 2, Pp 84-90 (2011)
The four-stage mechanism of reaction of the rhodium trihydride complex [(triphos)RhH3] (triphos=1,1,1-tris(diphenylphosphanylmethyl)ethane) with the white phosphorus molecule resulting in the phosphane and the cyclo-P3 complex [(triphos)M(η3-P3] is
Externí odkaz:
https://doaj.org/article/ed5b10cb82e54dadb5ef523e49e8c95c
Publikováno v:
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 16, Iss 1, Pp 115-120 (2021)
The results of ab initio calculations of the adiabatic potential energy surfaces for the proton-bound [FHF]- system at different F-F distances have been rationalized in the framework of the vibronic theory. It is shown that the instability of the sym
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0aee5887d44cbca5fc2a3837c8574f04
https://doaj.org/article/623019b61990454994bef63c17636d8e
https://doaj.org/article/623019b61990454994bef63c17636d8e
Publikováno v:
Computational and Theoretical Chemistry. 976:113-119
It is shown that modeling a part of a molecular system by means of fractional charges is very useful in many situations when its interaction with the rest of the systems is relatively weak as, for instance, in some coordination systems, mixed-valence
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::871d92d6cf5f3954411730b445e2733a
https://doi.org/10.1016/j.comptc.2011.08.013
https://doi.org/10.1016/j.comptc.2011.08.013
Autor:
Natalia N. Gorinchoy, I. Ya. Ogurtsov, Iolanta I. Balan, Andrei Tihonovschi, A. Marenich, J. Boggs, Isaac B. Bersuker
Publikováno v:
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 3, Iss 1, Pp 94-104 (2008)
The electron-conformational (EC) method is employed to reveal the toxicophore and to predict aquatic toxicity quantitatively using as a training set a series of 51 compounds that have aquatic toxicity to fish. By performing conformational analysis (o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00d96fbf690d294a965955a0580424a1
Publikováno v:
Journal of Molecular Structure. 838:107-111
The vibronic origin of the metastability of the hydronium radical H3O in its planar D3h and pyramidal C3v nuclear configurations is revealed by solving the three-mode ( A 1 ′ + A 2 ″ + E ′ ) ⊗ ( a 2 ″ + e ′ + e ′ ) Jahn–Teller problem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6865faf365952896e6f1b5137b6fbd55
https://doi.org/10.1016/j.molstruc.2007.01.065
https://doi.org/10.1016/j.molstruc.2007.01.065
Publikováno v:
International Journal of Quantum Chemistry. 106:1413-1418
It was proved, by ab initio studies, that the electronic ground states of the molecules MF3 (MV, Cr, Mn), M3 (MLi, Na, K), and C3H3, with D3h symmetry, have orbital degeneracy. It was shown that in the base functions of these degenerate states, the r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ee28ce7c7a6da242db96a9e752d2514
https://doi.org/10.1002/qua.20899
https://doi.org/10.1002/qua.20899