Publication

array(14 items)
   uid => 954 (integer)
   title => 'Every atom-atom map can be explained by electron pushing diagrams' (65 chars)
   abstract => 'Chemical reactions can be understood as transformations of multigraphs (mole
      cules) that preserve vertex labels (atoms) and degrees (sums of bonding and 
      non-bonding electrons), thereby implying the atom-atom map of a reaction. Th
      e corresponding reaction mechanism is often described by an electron pushing
       diagram that explains the transformation by consecutive local relocations o
      f invidudal edges (electron pairs). Here, we show that every degree-preservi
      ng map between multigraphs, and thus every atom-atom map, can be generated b
      y cyclic electron pushing. Moreover, it is always possible to decompose such
       an explanation into electron pushing diagrams involving only four electron 
      pairs. This in turn implies that every reaction can be decomposed into a seq
      uence of elementary reactions that involve at most two educt molecules and t
      wo product molecules. Hence, the requirement of a mechanistic explantion in 
      terms of electron pushing and small imaginary transition states does not imp
      ose a combinatorial constraint on the feasibility of hypothetical chemical r
      eactions.' (1073 chars)
   authors => array(3 items)
      0 => array(3 items)
         last_name => 'Flamm' (5 chars)
         first_name => 'Christoph' (9 chars)
         sorting => 1 (integer)
      1 => array(3 items)
         last_name => 'Müller' (7 chars)
         first_name => 'Stefan' (6 chars)
         sorting => 2 (integer)
      2 => array(3 items)
         last_name => 'Stadler' (7 chars)
         first_name => 'Peter Florian' (13 chars)
         sorting => 3 (integer)
   type => '0' (1 chars)
   keywords => '' (0 chars)
   year => 2024 (integer)
   affiliation => 0 (integer)
   link_paper => '' (0 chars)
   link_supplements => '' (0 chars)
   file_published => 0 (integer)
   journal => 'Discr. Math. Chem.' (18 chars)
   doi => '10.48550/arXiv.2311.13492' (25 chars)
   preprint => '-1' (2 chars)