Effects of Configuration and Substitution on C–H Bond Dissociation Enthalpies in Carbohydrate Derivatives: A Systematic Computational Study

2021 ◽  
Author(s):  
Julia A. Turner ◽  
Timur Adrianov ◽  
Mia Ahed Zakaria ◽  
Mark S. Taylor
Keyword(s):  
Computational Study ◽  
Bond Dissociation

Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins

2011 ◽  
Vol 2 (22) ◽  
pp. 2846-2852 ◽  
Author(s):  
Seonah Kim ◽  
Stephen C. Chmely ◽  
Mark R. Nimlos ◽  
Yannick J. Bomble ◽  
Thomas D. Foust ◽  
...  
Keyword(s):  
Large Range ◽  
Computational Study ◽  
Bond Dissociation

A computational study of CS bond dissociation enthalpies in petroleum chemistry

2010 ◽  
Vol 22 (2) ◽  
pp. 97-105 ◽  
Author(s):  
Jing Shi ◽  
Xi-Rui Hu ◽  
Shuang Liang
Keyword(s):  
Petroleum Chemistry ◽  
Computational Study ◽  
Bond Dissociation

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.

Effect of Ring Substitution on the S−H Bond Dissociation Enthalpies of Thiophenols. An Experimental and Computational Study

2006 ◽  
Vol 110 (32) ◽  
pp. 9949-9958 ◽  
Author(s):  
Peter Mulder ◽  
Olga Mozenson ◽  
Shuqiong Lin ◽  
Carlos E. S. Bernardes ◽  
Manuel E. Minas da Piedade ◽  
...  
Keyword(s):  
Computational Study ◽  
Bond Dissociation

Computational Study on N–N Homolytic Bond Dissociation Enthalpies of Hydrazine Derivatives

2018 ◽  
Vol 122 (10) ◽  
pp. 2764-2780 ◽  
Author(s):  
Yuanyuan Zheng ◽  
Wenrui Zheng ◽  
Jiaoyang Wang ◽  
Huifang Chang ◽  
Danfeng Zhu
Keyword(s):  
Computational Study ◽  
Bond Dissociation ◽  
Hydrazine Derivatives
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