Computational Study on the Bond Dissociation Enthalpies in the Enolic and Ketonic Forms of β-Diketones:  Their Influence on Metal−Ligand Bond Enthalpies

2006 ◽  
Vol 110 (51) ◽  
pp. 13948-13955 ◽  
Author(s):  
José R. B. Gomes ◽  
Manuel A. V. Ribeiro da Silva
Keyword(s):  
Computational Study ◽  
Bond Dissociation ◽  
Metal Ligand ◽  
Ligand Bond

Homolytic bond-dissociation enthalpies of tin bonds and tin–ligand bond strengths — A computational study

2009 ◽  
Vol 87 (7) ◽  
pp. 974-983 ◽  
Author(s):  
Sarah R. Whittleton ◽  
Russell J. Boyd ◽  
T. Bruce Grindley
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Donor Acceptor ◽  
Bond Strengths ◽  
Moller Plesset ◽  
Effective Core Potentials ◽  
Ligand Bond

Density functional theory and second-order Møller–Plesset perturbation theory with effective core potentials have been used to calculate homolytic bond-dissociation enthalpies, D(Sn–X), of organotin compounds, and their performance has been assessed by comparison with available experimental bond enthalpies. The SDB-aug-cc-pVTZ basis set with its effective core potential was used to calculate the D(Sn–X) of a series of trimethyltin(IV) species, Me3Sn–X, where X = H, CH3, CH2CH3, NH2, OH, Cl, and F. This is the most comprehensive report to date of homolytic Sn–X bond-dissociation enthalpies (BDEs). Effective core potentials are then used to calculate thermodynamic parameters including donor–acceptor bond enthalpies, [Formula: see text], for a series of tin-ligand complexes, L2SnX4 (X = Br or Cl, L = py, dmf, or dmtf), which are compared with previous experimental and nonrelativistic computational results. Based on computational efficiency and accuracy, it is concluded that effective core potentials are appropriate computational methods to examine bonding in organotin systems.

Metal-ligand bond dissociation energies in CpMn(CO)2L complexes

1990 ◽  
Vol 112 (3) ◽  
pp. 1267-1268 ◽  
Author(s):  
Jane K. Klassen ◽  
Matthias Selke ◽  
Amy A. Sorensen ◽  
Gilbert K. Yang
Keyword(s):  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Metal Ligand ◽  
Ligand Bond

scholarly journals Connecting defects and amorphization in UiO-66 and MIL-140 metal–organic frameworks: a combined experimental and computational study

2016 ◽  
Vol 18 (3) ◽  
pp. 2192-2201 ◽  
Author(s):  
Thomas D. Bennett ◽  
Tanya K. Todorova ◽  
Emma F. Baxter ◽  
David G. Reid ◽  
Christel Gervais ◽  
...  
Keyword(s):  
Ball Milling ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Bond Breaking ◽  
Metal Organic ◽  
Metal Ligand ◽  
Ligand Bond

Ball-milling amorphization of UiO-66, MIL-140B and MIL-140C was observed to proceed by metal–ligand bond breaking, and linked to the generation of successive defects.

Asymmetric electrode kinetics induced by concurrent metal-ligand bond dissociation

1993 ◽  
Vol 38 (7) ◽  
pp. 927-934 ◽  
Author(s):  
Richard T. Carlin ◽  
Thom Sullivan ◽  
John W. Sherman ◽  
Craig A. Aspinwall
Keyword(s):  
Electrode Kinetics ◽  
Bond Dissociation ◽  
Metal Ligand ◽  
Ligand Bond
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