DFT Studies of Trans and Cis Influences in the Homolysis of the Co–C Bond in Models of the Alkylcobalamins PP Govender,I Navizet,CB Perry,... - 《Journal of Physical Chemistry B》 被引量: 2发表: 2013年 DFT Studies of Trans and Cis Influences in the Homolysis of the Co–C Bond ...
DFT Studies of Trans and Cis Influences in the Homolysisof the Co–C Bond in Models of the Alkylcobalamins.Densityfunctional theory (DFT) calculations (... - 《Journal of Physical Chemistry A》 被引量: 0发表: 2013年 DFT studies of trans and Cis influences in the homolysis of the Co-C...
DFT Calculations of the Structures of Various Isomers (cis/trans) of [(CH3)(PH3)M-NH2-CH2-C(O)-O] and [(Cl)(PH3)M-NH2-CH2-C(O)-O] Complexes with M = Ni, Pd... The structural parameters of the following neutral complexes [(CH3)(PH3)M-NH2-CH2-C(O)-O] and [(Cl)(PH3...
DFT Studies of Trans and Cis Influences in the Homolysisof the Co–C Bond in Models of the Alkylcobalamins.Densityfunctional theory (DFT) calculations (BP86/6-31+G(d,p))and an analysis of the electron density using Bader's quantumtheory of atoms in molecules (QTAIM) are used to explore...
DFT Calculations of the Structures of Various Isomers (cis/trans) of [(CH~3)(PH~3)&unknown;M-NH~2-CH~2-C(O)-O&unknown;] and [(Cl)(PH~3)&unknown;M-NH~2-CH~2... Ponikwar, DFT calculations of the structure of various isomers (cis/trans) of [(CH3)(PH3)M- NH2-CH2-C(O...
The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = H, Me, CMe3, CO2Me, P(O)(OMe)2, and SO2H; R = H, Me) was investigated with the aid of the B3LYP density functional theory calculation...
W. Beck, T.M. Klapotke, W. Ponikwar, DFT calculations of the structure of various isomers (cis/trans) of [(CH3)(PH3)M- NH2-CH2-C(O)-O] and [(Cl)(PH3)M-NH2-CH2-C(O)-O] Com- plexes with M = No, Pd and Pt, Z. Naturforsch. 57B (2002) 1120....
cis and trans isomersdensity functional theory calculationstrans influenceThe relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd(I)(PPh3)(畏3-XCHC(Ph)CHR) (X = H, Me, CMe3, CO2Me, P(O)(OMe)2, and SO2H; R = H, Me) was investigated ...
0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/ GW formalisms for 80 Real-Life Compounds 0-0 energies using hybrid schemes: Benchmarks of td-dft, cis(d), adc(2), cc2, and bse/gw formalisms for 80 real-life compounds. Journal of ....
W. Beck, T.M. Klapotke, W. Ponikwar, DFT calculations of the structure of various isomers (cis/trans) of [(CH3)(PH3)M- NH2-CH2-C(O)-O] and [(Cl)(PH3)M-NH2-CH2-C(O)-O] Com- plexes with M = No, Pd and Pt, Z. Naturforsch. 57B (2002) 1120....