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Cover Image, Volume 35, Issue 6
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23541
Subject(s) - cover (algebra) , volume (thermodynamics) , sn2 reaction , computer science , product (mathematics) , citation , chemistry , state (computer science) , thermodynamics , algorithm , mathematics , physics , world wide web , stereochemistry , geometry , engineering , mechanical engineering
The cover shows the bimolecular substitution (S N 2) reaction of CH 3 F + OH – in an aqueous solution along its reaction pathway. The purple curve represents the free energy reaction pathway in a water solution. Structures of the reactant complex, transition state, and product complex in water are shown along the reaction pathway from left to right. The transition state is the highest point on the curve. On page 445 , Jie Chen et al. present a system containing 1418 water molecules in the solution environment.