Matches in SemOpenAlex for { <https://semopenalex.org/work/W2068907035> ?p ?o ?g. }
- W2068907035 endingPage "15760" @default.
- W2068907035 startingPage "15754" @default.
- W2068907035 abstract "We present a new model for predicting branching ratios of chemical reactions when a branching of the reaction path occurs after the dynamical bottleneck, including the case where it occurs after an intermediate. The model is based on combining nonstatistical phase space theory for the direct component of a reaction with variational transition-state theory for an indirect component of reaction. The competition between direct and indirect processes is treated by an extension of the unified statistical model. This new method provides a way to understand the factors that control this kind of chemical reaction and to perform calculations using high-level electronic structure methods for complex systems. The model is based on quantized energy levels of transition states and products, and it involves the same information as required for calculating transition-state rate constants and equilibrium constants plus a phenomenological relaxation time, which was taken from previous work. For the textbook reaction of the hydroboration of propene by BH3 it has recently been inferred that the selectivity can only be understood by consideration of dynamical trajectories. However, the calculated branching fraction of this prototype reaction increases from 2%−3% when calculated under the inappropriate assumption of complete equilibration of the intermediate to from 8%−9% when calculated with the new theory, which requires only limited information about the system and does not involve running trajectories. The calculated result is in reasonable agreement with experiment (∼10%)." @default.
- W2068907035 created "2016-06-24" @default.
- W2068907035 creator A5046558488 @default.
- W2068907035 creator A5061717048 @default.
- W2068907035 creator A5072824941 @default.
- W2068907035 date "2009-10-07" @default.
- W2068907035 modified "2023-09-25" @default.
- W2068907035 title "Phase Space Prediction of Product Branching Ratios: Canonical Competitive Nonstatistical Model" @default.
- W2068907035 cites W1512716428 @default.
- W2068907035 cites W1638479840 @default.
- W2068907035 cites W1656506250 @default.
- W2068907035 cites W177040437 @default.
- W2068907035 cites W1967066099 @default.
- W2068907035 cites W1967306338 @default.
- W2068907035 cites W1968489166 @default.
- W2068907035 cites W1968754719 @default.
- W2068907035 cites W1977011514 @default.
- W2068907035 cites W1980933422 @default.
- W2068907035 cites W1984624671 @default.
- W2068907035 cites W1987399251 @default.
- W2068907035 cites W1987711877 @default.
- W2068907035 cites W1988833237 @default.
- W2068907035 cites W1990003604 @default.
- W2068907035 cites W1990621829 @default.
- W2068907035 cites W1991664044 @default.
- W2068907035 cites W1994973679 @default.
- W2068907035 cites W1997265188 @default.
- W2068907035 cites W2000052480 @default.
- W2068907035 cites W2002379030 @default.
- W2068907035 cites W2003025238 @default.
- W2068907035 cites W2004328115 @default.
- W2068907035 cites W2005503897 @default.
- W2068907035 cites W2008486372 @default.
- W2068907035 cites W2011102306 @default.
- W2068907035 cites W2012165618 @default.
- W2068907035 cites W2013071945 @default.
- W2068907035 cites W2014562537 @default.
- W2068907035 cites W2017970985 @default.
- W2068907035 cites W2018463887 @default.
- W2068907035 cites W2021140290 @default.
- W2068907035 cites W2024017082 @default.
- W2068907035 cites W2038690902 @default.
- W2068907035 cites W2038928653 @default.
- W2068907035 cites W2040736525 @default.
- W2068907035 cites W2041009422 @default.
- W2068907035 cites W2044308396 @default.
- W2068907035 cites W2045691602 @default.
- W2068907035 cites W2048410980 @default.
- W2068907035 cites W2050180361 @default.
- W2068907035 cites W2057980421 @default.
- W2068907035 cites W2058262823 @default.
- W2068907035 cites W2059931778 @default.
- W2068907035 cites W2060260365 @default.
- W2068907035 cites W2062962332 @default.
- W2068907035 cites W2063133760 @default.
- W2068907035 cites W2063813691 @default.
- W2068907035 cites W2064569197 @default.
- W2068907035 cites W2070466282 @default.
- W2068907035 cites W2073210812 @default.
- W2068907035 cites W2076068479 @default.
- W2068907035 cites W2077344532 @default.
- W2068907035 cites W2078409660 @default.
- W2068907035 cites W2080122947 @default.
- W2068907035 cites W2082529575 @default.
- W2068907035 cites W2090964418 @default.
- W2068907035 cites W2090977647 @default.
- W2068907035 cites W2094997488 @default.
- W2068907035 cites W2118343782 @default.
- W2068907035 cites W2138826414 @default.
- W2068907035 cites W2145926643 @default.
- W2068907035 cites W2159514058 @default.
- W2068907035 cites W2254550522 @default.
- W2068907035 cites W2313287360 @default.
- W2068907035 cites W2333548363 @default.
- W2068907035 cites W2503286387 @default.
- W2068907035 cites W2505260573 @default.
- W2068907035 cites W2505376881 @default.
- W2068907035 cites W2950319581 @default.
- W2068907035 cites W2951977745 @default.
- W2068907035 cites W3123182360 @default.
- W2068907035 cites W3135938176 @default.
- W2068907035 cites W4241110931 @default.
- W2068907035 doi "https://doi.org/10.1021/ja904405v" @default.
- W2068907035 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19810722" @default.
- W2068907035 hasPublicationYear "2009" @default.
- W2068907035 type Work @default.
- W2068907035 sameAs 2068907035 @default.
- W2068907035 citedByCount "41" @default.
- W2068907035 countsByYear W20689070352012 @default.
- W2068907035 countsByYear W20689070352013 @default.
- W2068907035 countsByYear W20689070352014 @default.
- W2068907035 countsByYear W20689070352015 @default.
- W2068907035 countsByYear W20689070352016 @default.
- W2068907035 countsByYear W20689070352017 @default.
- W2068907035 countsByYear W20689070352018 @default.
- W2068907035 countsByYear W20689070352020 @default.
- W2068907035 countsByYear W20689070352021 @default.
- W2068907035 countsByYear W20689070352022 @default.