An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25538
Abstract: In the present study, we use the ONIOM strategy of Morokuma and coworkers to examine the various CH bond dissociation energies (BDEs) of a small peptide (2ONW) and compare these with values obtained for its… read more here.
Keywords: bond dissociation; dissociation energies; effect; oniom investigation ... See more keywords
Stability of the chlorinated derivatives of the DNA/RNA nucleobases, purine and pyrimidine toward radical formation via homolytic CCl bond dissociation
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25319
Abstract: The chlorinated derivatives of nucleobases (and nucleosides), as well as those of purine, have well-established anticancer activity, and in some cases, are also shown to be involved in the link between chronic inflammatory conditions and… read more here.
Keywords: ccl bond; ccl; homolytic ccl; nucleobases purine ... See more keywords
Trends in bond dissociation energies of brominated flame retardants from density functional theory
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1078-4
Abstract: Bond dissociation enthalpies (BDEs) are computed using the Density Functional Theory (DFT) for a selected set of C–Br, C–O, and C–Br bonds susceptible to homolysis in the thermal degradation of four brominated flame retardants (BFRs):… read more here.
Keywords: density functional; bond dissociation; functional theory; flame retardants ... See more keywords
Paradigms and paradoxes: Hess’ law and the thermodynamic validity of Jolly’s method for estimating bond dissociation energies
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1195-0
Abstract: This study evaluates Jolly’s method to estimate the difference in homolytic bond dissociation energy between two isoelectronic molecules by the use of atomic and ionic electronegativities. The use of intermediate species as an energetic “stepping… read more here.
Keywords: bond dissociation; jolly method; hess law;
A quantum-chemical study of the CO dissociation mechanism on low-index Miller planes of ϴ-Fe3C
Sign Up to like & getrecommendations! Published in 2020 at "Catalysis Today"
DOI: 10.1016/j.cattod.2019.02.015
Abstract: Abstract Spin-polarized density functional theory was employed to determine the preferred CO bond dissociation mechanism on low-index Miller surfaces of ϴ-Fe3C in the context of Fischer-Tropsch synthesis. Compared to the most reactive (111) surface of… read more here.
Keywords: mechanism low; surface; dissociation; bond dissociation ... See more keywords
First-principles calculation of activity and selectivity of the partial oxidation of ethylene glycol on Fe(0 0 1), Co(0 0 0 1), and Ni(1 1 1)
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2018.03.017
Abstract: Abstract To recycle ethylene glycol (HOCH2CH2OH) fuel in alkaline fuel cells, active and selective catalysts for partially oxidizing HOCH2CH2OH to glycolic acid (HOCH2COOH) and oxalic acid ((COOH)2) are required at the anode; in other words,… read more here.
Keywords: hoch2ch2oh; oxidation; bond; bond dissociation ... See more keywords
Laser photolysis studies of ω-bond dissociation in aromatic carbonyls of five-membered rings induced by triplet sensitization
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Photochemistry and Photobiology A: Chemistry"
DOI: 10.1016/j.jphotochem.2018.07.028
Abstract: Abstract Photoinduced ω-bond cleavage was investigated in seven newly synthesized aromatic ketones having five-membered rings (furan and thiophene) and/or phenyl group connected to the phenylthiyl moiety with C S bond. Following direct laser excitation of… read more here.
Keywords: bond dissociation; bond; triplet sensitization;
Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.04.066
Abstract: A benchmark study of Bond Dissociation Energies (BDEs) of various chemical bonds is carried out by Density Functional theory (DFT) method. The aim of the present research study was to find out the ... read more here.
Keywords: density functional; bond; study bond; study ... See more keywords
Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.08.104
Abstract: Abstract Benchmark study has been carried out to find a cost effective and accurate method for bond dissociation energy (BDE) of carbon halogen (C X) bond. BDE of C-X bond plays a vital role in… read more here.
Keywords: bond dissociation; bond; dissociation energy; benchmark study ... See more keywords
Trends in Bond Dissociation Energies for the Homolytic Cleavage of Successive Molecular Bonds
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Chemical Education"
DOI: 10.1021/acs.jchemed.7b00962
Abstract: The students in our physical chemistry course pointed out an interesting trend in the bond dissociation energies (BDEs) of successive homolytic cleavages of hydrogens from methane and water. Namely, while there is an increase in… read more here.
Keywords: bond dissociation; trends bond; chemistry; dissociation energies ... See more keywords
Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b00971
Abstract: It was recently reported ( J. Chem. Theory Comput. 2015 , 11 , 2036 - 2052 ) that the coupled cluster singles and doubles with perturbative triples method, CCSD(T), should not be used as a… read more here.
Keywords: bond dissociation; dissociation; heats formation; dissociation energies ... See more keywords