Force field Allinger

All-in dyeing method, 9 177 Allinger force fields, 26 744, 745 All-in paste, 9 216 Allocation methods, in life cycle assessment, 24 815 Allomone, 24 473 Allo-ocimene, 24 490, 495 oxidation of, 24 491 Allo-ocimene diepoxide, 24 491 Allo-ocimene epoxide, 24 491 Allo-ocimenols, isomeric, 24 490 All-organic transistors, 22 222-223 D-Allose, 4 698... 

Previously used force fields listed in Table 1 reproduce the heat of formation for hydrocarbons with about 50% greater standard deviation than is found in the errors of experimental values. The Wertz-Allinger force field is close to an experimental error-limited force... 

MM3 Molecular mechanics, Allinger force field version 3... 

Accurate estimates of energy may require accurate representation of the dynamics of molecules and justify derivation of the larger number of parameters. The new version (27) of the Allinger force field, MM3, has the objective of reproducing spectral data more accurately than MM2. Much of the chemistry remains to be incorporated into appropriate force fields. Only recently have adequate modifications been made to the force fields developed for organic molecules to include some metals (28-31). Carlsson (32,33) recently de-... 

Reaction From direct isomerization data From A/// (gas phase, 25°) differences 1971 Allinger force field Engler force field... 

Allinger force field appears to be less reliable, and it is argued that the strain energy of (694) should be considerably lower than the 190 kJ mol" predicted by this procedure. 

HyperChem s MM-i- force field uses the latest MM2 (1991) parameters and atom types (provided directly by Dr. Alliugei) with the 1977 functional form X. H.. Allinger, 7 Am. Chern. Soc., 99, 8127 (1977),. 1,.. Allin ger and Y. H. Yuh, Qiiari tnm Ch cm istry Program... 

T and N L Allinger 1989. Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 2. Vibra-ional Frequencies and Thermodynamics. Journal of the American Chemical Society 111 8566-8582. on F 1930. Zur Theori und Systematik der Molekularkrafte. Zeitschrift fur Physik 63 245-279. 

The original molecular-mechanics force field was developed by Allinger, and is generally referred to as MM. You should read the definitive text by Burkert and Allinger (1982) for more details. This model was followed by the MM2 model (Allinger, 1977), and I thought that you might like to read the synopsis. 

Allinger NL. Conformational analysis. 130. MM2. A hydrocarbon force field utilizing VI and V2 torsional terms. 7 Am Chem Soc 1977 99 8127-34. 

Recent force field calculations of olefins have been performed by Favini et al (64), by Allinger and Sprague (65), and by Ermer and Lifson (19). In what follows we comment mainly on some of our own results and first describe features of our consistent force field. 

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