Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Steven Creve"'
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :977-981
The hydrogen abstraction reaction of the methyl radical with hydrogen peroxide (CH3˙ + HOOH → CH4 + HOO˙) in both the gas phase and aqueous solution was studied by means of quantum chemical calculations. The gas phase reaction was described at th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c54fd16c19134e2d91b9fda49a0cc770
https://doi.org/10.1039/b000143k
https://doi.org/10.1039/b000143k
Publikováno v:
European Journal of Inorganic Chemistry. 1999:1281-1289
The dimerization of phosphaalkynes (R–C;P, R = H, Me, tBu) [H2C2P2] systems. In an attempt to address the exciting controversy and uncertainty about phosphaalkyne without and with the presence of transition metal fragments, including CpCo (Cp = cyc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87b817ac9b7273e9418cdd92ee68a4be
https://doi.org/10.1002/(sici)1099-0682(199908)1999:8<1281::aid-ejic1281>3.0.co
https://doi.org/10.1002/(sici)1099-0682(199908)1999:8<1281::aid-ejic1281>3.0.co
Publikováno v:
Organometallics. 18:1967-1978
Traditional ab initio (HF, MP2) and density functional theory (DFT) calculations are applied on the cationic Pt(PR3)2(H)(propene)+ complexes (R = H, F, CH3) in order to study the insertion of propene in the Pt−H bond. In general, insertion and β-e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39670ed9842dd0d416e68d4d2b6ef7ea
https://doi.org/10.1021/om9806895
https://doi.org/10.1021/om9806895
Publikováno v:
European Journal of Inorganic Chemistry. 1999:107-115
Ab initio MO and DFT calculations have been performed on phosphinidene complexes of the type Cr(CO)5–PR, with R = H, CH3, SiH3, NH2, PH2, OH, and SH. The formation of the Cr–P bond essentially arises from a ligand-to-metal charge transfer. While
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f657a40c357e9c462303e8473c2279e4
https://doi.org/10.1002/(sici)1099-0682(199901)1999:1<107::aid-ejic107>3.0.co
https://doi.org/10.1002/(sici)1099-0682(199901)1999:1<107::aid-ejic107>3.0.co
Publikováno v:
Chemical Physics Letters. 293:90-96
Ab initio molecular orbital and density functional theory calculations have been applied to determine the relative stability of the cyclopropylamine 1 and allylamine (CH 2 =CHCH 2 NH 2 +· 2 ) radical cations and their isomers. It is confirmed that,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a455d8d631b2a5c96600ef7b6a27738
https://doi.org/10.1016/s0009-2614(98)00775-1
https://doi.org/10.1016/s0009-2614(98)00775-1
Autor:
Minh Tho Nguyen, Steven Creve
Publikováno v:
The Journal of Physical Chemistry A. 102:6549-6557
The inversion processes in substituted phosphines (R3P) and their radical cations have been investigated in detail using high-level ab initio molecular orbital and density functional theory calculations. Particular attention has been paid to the unde
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b1e48050be59d6626c0a127446da964
https://doi.org/10.1021/jp981083x
https://doi.org/10.1021/jp981083x
Publikováno v:
Chemical Physics Letters. 285:429-437
Ab initio MO and DFT calculations have been performed on the Cr(CO) 5 –PH complex to probe the interaction between a phosphinidene ligand and a transition-metal fragment. The formation of a Cr–P bond essentially arises from a ligand → metal cha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9fbb4c570f4c0878d950b3b557ea9784
https://doi.org/10.1016/s0009-2614(98)00072-4
https://doi.org/10.1016/s0009-2614(98)00072-4
Autor:
Minh Tho Nguyen, Steven Creve
Publikováno v:
Chemical Physics Letters. 273:199-204
Geometries of PF 3 , PF 3 +· and the respective energy barriers to inversion are calculated using both MO (MP2, QCISD(T) and CISD) and DFT (B3LYP) methods. Various points on the potential energy surfaces are explored by means of vibrational analyses
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73d92d1a1733bb4ca47adc6e7e20b652
https://doi.org/10.1016/s0009-2614(97)00620-9
https://doi.org/10.1016/s0009-2614(97)00620-9
Publikováno v:
Molecular Physics. 91:537-550
The hyperfine coupling constants of some small radicals containing phosphorus (PH, PH2, PF2, PCl2, PH3 +, PH4, H3PF, HPF3) and for which experimental values are available are investigated using ab initio MO and DFT methods. Geometries were obtained a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ebd7c1ed62f3203c27ed77bbc5a8d51f
https://doi.org/10.1080/002689797171427
https://doi.org/10.1080/002689797171427
Publikováno v:
The Journal of Physical Chemistry A. 101:3174-3181
Calculations of the isotropic hyperfine coupling constants of phosphorus nuclei in different environments have been carried out using density functional theory with both B3LYP and B3PW91 functionals and a variety of one-electron basis sets. A set of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f8f3c7a4d81101fb82f451dbbf33d664
https://doi.org/10.1021/jp963936w
https://doi.org/10.1021/jp963936w