## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__โ and __para__โsubstitu
Bond Dissociation Energies and Structures of CuNO+ and Cu(NO)2+.
โ Scribed by Konrad Koszinowski; Detlef Schroeder; Helmut Schwarz; Max C. Holthausen; Joachim Sauer; Hideya Koizumi; P. B. Armentrout
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 54 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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๐ SIMILAR VOLUMES
## Abstract Study of the reaction by veryโlowโpressure pyrolysis (VLPP) in the temperature range of 550โ850ยฐK yields for the highโpressure Arrhenius parameters where ฮธ = 2.303__RT__ in kcal/mole. These in turn yield for the highโpressure secondโorder recombination of __t__Bu + NO, __k__~โ1~ = (3.
The mol~lar sn-ucture and dissociauon energy of CuOH have b-n invcsligated using non-rmpirical pseudopotentials. Two kinds of pseudopotential have bran used. either rncluding or no1 rhe 3d '" clec~rons of lhc Cu atom in Ihe atomic core. Al Ihe SCF level and deeding cxplici~ly with Ihe 11 valence slc
The heats of formation of Cs and C, alkyl nitrites (RONO) have been determined via their heats of combustion by bomb calorimetry, thereby providing a complete set of values of AH'/ for CI-C, alkyl nitrites. The experimental values are in excellent agreement with values derived from group additivity