Theoretical studies of the oxidative addition of azolium salts to a model Wilkinson's catalystElectronic supplementary information (ESI) available: Electronic energies, zero point vibrational energies and enthalpy corrections. See http://www.rsc.org/suppdata/dt/b4/b407088g/

2004 ◽  
pp. 2505 ◽  
Author(s):  
Kirsty J. Hawkes ◽  
David S. McGuinness ◽  
Kingsley J. Cavell ◽  
Brian F. Yates
Keyword(s):  
Oxidative Addition ◽  
Zero Point ◽  
Supplementary Information ◽  
Theoretical Studies ◽  
Vibrational Energies ◽  
Azolium Salts

Experimental and theoretical studies on the oxidative addition of palladium(0) to β-chlorovinamidinium salts

Tetrahedron ◽  
2001 ◽  
Vol 57 (24) ◽  
pp. 5061-5066 ◽  
Author(s):  
Ian W Davies ◽  
Jimmy Wu ◽  
Jean-François Marcoux ◽  
Mark Taylor ◽  
David Hughes ◽  
...  
Keyword(s):  
Oxidative Addition ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

Theoretical studies of the oxidative addition of PhBr to Pd(PX3)2 and Pd(X2PCH2CH2PX2) (X=Me, H, Cl)

2007 ◽  
Vol 692 (18) ◽  
pp. 3984-3993 ◽  
Author(s):  
Reza Fazaeli ◽  
Alireza Ariafard ◽  
Saiedeh Jamshidi ◽  
Elham S. Tabatabaie ◽  
Khatereh A. Pishro
Keyword(s):  
Oxidative Addition ◽  
Theoretical Studies

Charge distributions and chemical effects. XXXI. Molecular energies of ethylenic compounds

1983 ◽  
Vol 61 (1) ◽  
pp. 197-205 ◽  
Author(s):  
M.-T. Béraldin ◽  
S. Fliszâr
Keyword(s):  
Zero Point ◽  
Enthalpies Of Formation ◽  
Average Deviation ◽  
Bond Forming ◽  
Chemical Effects ◽  
Nuclear Magnetic Resonance Spectra ◽  
Energy Formula ◽  
Standard Enthalpies Of Formation ◽  
Vibrational Energies ◽  
Proper Consideration

The energy formula describing bond contributions in terms of the charges carried by the bond-forming atoms is applied to ethylenic compounds. It is shown in what manner σ and π electrons can be treated within the framework of the bond energy theory giving the atomization energy of the vibrationless molecule at 0 K. Proper consideration of zero-point and thermal vibrational energies leads to standard enthalpies of formation. These calculations, which are carried out on the basis of, 13C nuclear magnetic resonance spectra, agree with their experimental counterparts, within experimental uncertainties (~0.3 kcal mol−1 average deviation).

Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies

2005 ◽  
Vol 109 (30) ◽  
pp. 6779-6789 ◽  
Author(s):  
Gábor I. Csonka ◽  
Adrienn Ruzsinszky ◽  
John P. Perdew
Keyword(s):  
Zero Point ◽  
Vibrational Energies
Sign in / Sign up

Export Citation Format

Share Document