Zobrazeno 1 - 8
of 8
pro vyhledávání: '"and Aleksandr V. Nemukhin"'
Publikováno v:
The Journal of Physical Chemistry A. 103:6721-6725
The products of matrix reactions of magnesium atoms and clusters with carbon dioxide, ethylene, and their mixtures have been characterized by the IR and UV−vis techniques and ab initio methods of quantum chemistry. The structures, binding energies,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c381984cc10cf2e24e58dfa45d37d0cc
https://doi.org/10.1021/jp991309b
https://doi.org/10.1021/jp991309b
Publikováno v:
Mendeleev Communications. 7:159-162
X-Ray structural data for a,b-h,g-[Pt{o-C6H4C(Me)=NOC(=O)Me}(µ-Cl)]2 and ab initio quantum chemical calculations were used to show that the biomimetic hydrolysis of esters and amides within the coordination sphere of a square-planar complex, in gene
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5ff0514c2986971b30460a267669667
https://doi.org/10.1070/mc1997v007n04abeh000757
https://doi.org/10.1070/mc1997v007n04abeh000757
Publikováno v:
Journal of Structural Chemistry. 36:373-379
The structures, spectra, and electron density distributions of the alumophenylsiloxane (APS) complex and its fragments have been calculated using semiempirical (AM1) and ab initio (SCF/3-21G and SCF/6-31G*) quantum chemical approximations. It has bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66c1f3b6a17a3c75e6e2a169129b3352
https://doi.org/10.1007/bf02578522
https://doi.org/10.1007/bf02578522
Publikováno v:
Mendeleev Communications. 9:215-217
By performing ab initio calculations several stationary points on the potential energy surfaces of the anionic clusters Cl–(HF)n (n = 1–5) were characterised with a special emphasis on the competition between interior and surface structures.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b83b5469098240a7d75e19735a2151f
https://doi.org/10.1070/mc1999v009n06abeh001153
https://doi.org/10.1070/mc1999v009n06abeh001153
Publikováno v:
Mendeleev Communications. 8:218-220
By performing ab initio quantum chemistry calculations, including partial geometry optimization and vibrational analysis for the sandwich-like cyanobenzene-silver complexes, it is shown that the observed red shifts in the CN stretching region of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d5080cfb94e85b8918e21328071c422
https://doi.org/10.1070/mc1998v008n06abeh000999
https://doi.org/10.1070/mc1998v008n06abeh000999
Publikováno v:
Mendeleev Communications. 6:5-7
The results of ab initio quantum chemistry calculations at the HF/6-31G * and MP2/6-31G * levels for the structure and vibrational spectra of the CH 3 MgX and CH 3 MgMgX (X F, Cl, Br) Grignard reagents are presented.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::432facaed32047e7868a0e414f4c7fed
https://doi.org/10.1070/mc1996v006n01abeh000552
https://doi.org/10.1070/mc1996v006n01abeh000552
Publikováno v:
Mendeleev Communications. 4:144-146
Quantum chemical calculations provide support for reaction mechanisms suggesting chemisorption of the ethylene molecule on the AIO 4 site of alumophenylsiloxane accompanied by π-bond rupture and the creation of cation-radicals.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::08f402d1c939e3b1debcb93f62339b75
https://doi.org/10.1070/mc1994v004n04abeh000389
https://doi.org/10.1070/mc1994v004n04abeh000389
Publikováno v:
Mendeleev Communications. 9:88-89
The equilibrium geometry configurations and high-frequency IR spectra for the complexes HoLn (L = CO, N2, n = 1-6) are characterised by ab initio quantum-chemical calculations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2461f195a7fd83be92e6d1dd6f799d7
https://doi.org/10.1070/mc1999v009n03abeh001089
https://doi.org/10.1070/mc1999v009n03abeh001089