Ca2+ mediated mechanism of octa-brominated dioxin/furan formation via BDE-209 thermolysis: Introducing the Mayer bond order difference.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of hazardous materials"
DOI: 10.1016/j.jhazmat.2020.123229
Abstract: Polybrominated dibenzo-p-dioxins/dibenzofurans (PBDD/Fs) that form during industrial thermal processes, such as the cement kiln co-processing of BDE-209, are highly toxic contaminants. Nevertheless, the formation mechanisms of octa-brominated dioxins/furans (OBDD/Fs), most PBDD/F congeners, and one precursor… read more here.
Keywords: bde 209; bond order; octa brominated; formation ... See more keywords
A Bond-Energy/Bond-Order and Populations Relationship.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00334
Abstract: We report an analytical bond energy from bond orders and populations (BEBOP) model that provides intramolecular bond energy decompositions for chemical insight into the thermochemistry of molecules. The implementation reported here employs a minimum basis… read more here.
Keywords: order populations; bond energy; energy bond; bond order ... See more keywords
A bond-order potential for the Al–Cu–H ternary system
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DOI: 10.1039/c8nj00513c
Abstract: Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement,… read more here.
Keywords: potential ternary; bond order; order potential;