QM and QM/MM studies of selectivity in organic and bioorganic chemistry

Journal of Physical Organic Chemistry

Volumn 19, Issue 8-9, 2006, Pages 608-615

  Harvey, Jeremy N ^a   Aggarwal, Varinder K ^a   Bathelt, Christine M ^a   Carreón Macedo, José Luis ^a   Gallagher, Timothy ^a   Holzmann, Nicole ^a   Mulholland, Adrian J ^a   Robiette, Raphaël ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

C H bond activation; Computation; Cytochrome P450; Heck reaction; QM MM; Selectivity; Sulfur ylides; Wittig reaction

Indexed keywords

AROMATIC COMPOUNDS; CHEMICAL BONDS; ELECTRONIC STRUCTURE; OXIDATION; PHOSPHORUS; SULFUR;

DIASTEREOSELECTIVITY; ELECTROPHILIC ADDITION; HECK REACTIONS; WITTIG REACTIONS;

ORGANOMETALLICS;

EID: 33846534699     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1030     Document Type: Conference Paper

References (29)

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7. This 'energy' profile (as well as that shown in Fig. 2) includes the potential energy terms for the reacting system, as well as the free energy of solvation. It is therefore a hybrid of energy and free energy terms which is in many ways similar to the frequently used gas-phase potential energy profiles. Note also that here as elsewhere, we cite more significant figures than are strictly warranted based on the expected errors involved in the method. This is because the numbers as obtained from the calculations are quite precise (that is, not accurate compared to experiment, but reproducible with the number of significant figures quoted) and hence are useful for other authors seeking to reproduce some of our work.
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