Ab initio exploration of rearrangement reactions: Intramolecular hydrogen scrambling processes in acetone

Journal of Physical Chemistry A

Volumn 110, Issue 51, 2006, Pages 14013-14017

  Cucinotta, Clotilde S ^a,e   Ruini, Alice ^a,b   Catellani, Alessandra ^b,c   Stirling, András ^d  

^a CNR   (Italy)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^c IMEM CNR   (Italy)

^d CHEMICAL RESEARCH CENTER   (Hungary)

^e ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; HYDROGEN; ION EXCHANGE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROTONS; STEREOCHEMISTRY;

ACTIVATION BARRIERS; FREE ENERGY SURFACES; METADYNAMICS; TAUTOMERISM;

ACETONE;

EID: 33846391564     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064263c     Document Type: Article

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