Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Carl-Henrik Ottosson"'
Autor:
Masahiro Ehara, Heather A. Fogarty, Josef Michl, Carl-Henrik Ottosson, Hayato Tsuji, Kohei Tamao, Donald E. David, Hiroshi Nakatsuji
Publikováno v:
The Journal of Physical Chemistry A. 106:2369-2373
Photoelectron spectra of conformationally constrained methylated tetrasilanes 1−5 were measured, extending to the full 0−180 ° range the previously available 0−80° region of SiSiSiSi dihedral angle...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f13abfeffaffcdc9556ba895859d29c2
https://doi.org/10.1021/jp013458b
https://doi.org/10.1021/jp013458b
Publikováno v:
The Journal of Physical Chemistry A. 105:4071-4083
Nonlocal gradient-corrected and hybrid density functional theory (DFT) have been used to calculate T1 potential energy surfaces (PES), spin densities, and geometries of ethylene and aromatic olefins of various sizes: ethylene (1), styrene (2), stilbe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bada1ee68687f860690c6d834373dd91
https://doi.org/10.1021/jp0034022
https://doi.org/10.1021/jp0034022
Publikováno v:
Journal of Molecular Structure. 556:105-121
Low-energy conformations of 2,3-diethyloctamethyl- m -tetrasilane Me 3 SiSiMeEtSiMeEtSiMe 3 (R,R= 1 , R,S= 2 ) and 2,2,3,3-tetraethylhexamethyl- m -tetrasilane Me 3 SiSiEt 2 SiEt 2 SiMe 3 ( 3 ) have been examined by geometry optimization at the MM3,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::58a882d1e41cd38c4ed7e61d267e87cb
https://doi.org/10.1016/s0022-2860(00)00656-6
https://doi.org/10.1016/s0022-2860(00)00656-6
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 506:243-255
Low-energy conformations of n-Si4Et10 (1) and a few simpler models (2–8) have been examined by geometry optimization at the HF/6-31G∗ level, and MP2/6-31G∗ single-point energies have been obtained. Five clans of favored backbone conformations o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a905024024cc22109b8d30f643a78c82
https://doi.org/10.1016/s0166-1280(00)00416-4
https://doi.org/10.1016/s0166-1280(00)00416-4
Autor:
Carl-Henrik Ottosson, Josef Michl
Publikováno v:
The Journal of Physical Chemistry A. 104:3367-3380
The stable backbone conformers of n-Si6Me14 have been identified through geometry optimizations with the HF/3-21G(d), MM2, and MM3 methods. With the exception of the MM2 method, their relative potential energies, and also single-point energies calcul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb23c739705788ce7c9d48956cb35323
https://doi.org/10.1021/jp994054a
https://doi.org/10.1021/jp994054a
Publikováno v:
The Journal of Physical Chemistry A. 102:6513-6524
In the search for less CPU-costly methods for study of triplet state Z/E-photoisomerization of olefins, Kohn−Sham density functional theory (DFT) has been tested on 1,3-butadiene (BD) and 1,3,5-hexatriene (HT). Computed T1 energies were compared to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d51b0afdd49186ecc8bab7553fffb421
https://doi.org/10.1021/jp973384x
https://doi.org/10.1021/jp973384x
Publikováno v:
Organometallics. 17:1208-1214
The structure of a diethyl ether (DEE) complex of fluorenyllithium, [Li(C13H9)(DEE)2], was investigated by X-ray crystallography and quantum chemical calculations. In the crystal structure, the lithium cation interacts in an η2-arrangement with the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85830b4c8ee8759b70528a0699968d9b
https://doi.org/10.1021/om9704509
https://doi.org/10.1021/om9704509
Publikováno v:
Journal of Chromatography A. 777:155-165
By a slight modification of the electrospray ionization method, positively charged water clusters H + (H 2 O) n can conveniently be studied by high-resolution mass spectrometry over a large range of masses (from 1 to well over 100 water molecules). I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05e14d247eae92820ea2051e0d950955
https://doi.org/10.1016/s0021-9673(97)00486-x
https://doi.org/10.1016/s0021-9673(97)00486-x
Publikováno v:
Organometallics. 16:2377-2385
The tris(9-borabicyclo[3.3.1]nonyl)silylium cation, Si(9-BBN)3+ (3), was investigated by ab initio quantum chemical methods, where, in particular, its coordination ability with benzene was studied....
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e366616be3a41675f0eb4b7faf11143
https://doi.org/10.1021/om9701635
https://doi.org/10.1021/om9701635
Autor:
Dieter Cremer, Carl-Henrik Ottosson
Publikováno v:
Organometallics. 15:5495-5501
The silylium cation Si(SiMe3)3+ (1) was investigated by HF, B3LYP, PISA-HF, SCRF, and the NMR/ab initio/IGLO approach in the gas phase and in benzene solution employing the 6-31G(d) basis set. In the gas phase, the δ(29Si) value of the central Si at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ae76cfb3656e845cf2f8875b6cafe06
https://doi.org/10.1021/om960179f
https://doi.org/10.1021/om960179f