Molecular Mechanics: The Cross-conjugated Carbonyl Group in Heterocyclic Compounds. 2. Parameterisation (MM2) of the Adjacent C-O and C-N Bonds

Autor:	Jean-Philippe Rameau, Germaine Robinet, Jean Devillers
Rok vydání:	1998
Předmět:	Carbon atom Stereochemistry Organic Chemistry Conjugated system Carbonyl group Molecular mechanics Catalysis Force field (chemistry) Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Dipole Computational Theory and Mathematics chemistry Physical and Theoretical Chemistry
Zdroj:	Journal of Molecular Modeling. 4:417-434
ISSN:	0948-5023 1610-2940
DOI:	10.1007/s008940050099
Popis:	The definition, in a previous paper, of a new type of carbon atom (type 44) in the MM2 force field, i.e. when it is cross-conjugated, implies the reparameterisation of the bonds adjacent to the carbonyl bond. By means of a statistical study based on data issued from the Cambridge Structural Data System, we propose here new σ dipole moments and new stretching parameters for the C(44)-O(41) and C(44)-N(40) bonds included in heterocyclic compounds.
Databáze:	OpenAIRE
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