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Molecular mechanics (MM3). Calculations of furan, vinyl ethers, and related compounds

✍ Scribed by Allinger, Norman L.; Yan, Liqun


Book ID
126071961
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
943 KB
Volume
115
Category
Article
ISSN
0002-7863

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πŸ“œ SIMILAR VOLUMES


Molecular mechanics (MM3) calculations o
✍ Yi Fan; Norman L. Allinger πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 950 KB

## Abstract The MM3 force field has been extended to include azoxy compounds and also the related amine oxides, both aliphatic and aromatic. The structures of nine molecules were all well fit. The heats of formation for the aliphatic compounds were also well fit, and the vibrational spectra of eigh

Molecular mechanics (MM3) calculations o
✍ Takashi Yoshida; Kazuhisa Sakakibara; Masatoshi Asami; Kuo-Hsiang Chen; Jenn-Hue πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 247 KB

## Abstract The MM3 force field has been extended to deal with the lithium amide molecules that are widely used as efficient catalysts for stereoselective asymmetric synthesis. The MM3 force field parameters have been determined on the basis of the __ab initio__ MP2/6‐31G\* and/or DFT (B3LYP/6‐31G\

A molecular mechanics (MM2) study of Fur
✍ Julia C. Tai; Jenn-Huei Lii; Norman L. Allinger πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 827 KB

The molecular mechanics calculations reported earlier for nitrogen heterocycles have now been extended to include the title compounds, and related molecules. It is in general possible to calculate these structures with an accuracy that compares favorably with experiment.

Ab initio and molecular mechanics (MM2 a
✍ Georgia B. McGaughey; Eugene L. Stewart; J. Phillip Bowen πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 711 KB

## Abstract High‐level __ab initio__ calculations have been performed on __N__‐methyl‐__N__‐methyleneammonium and related compounds to obtain accurate rotational barriers, structures, and vibrational frequencies. The 6‐31G\*\* basis set has been utilized at the Hartree‐Fock level of theory for thes

Ab initio and molecular mechanics (MM2 a
✍ McGaughey, Georgia B.; Stewart, Eugene L.; Bowen, J. Phillip πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 726 KB

Ab initio calculations have been carried out on s-trans-Nvinylmethyleneammonium, pyridinium, and related compounds to obtain rotational barriers, structures, and vibrational frequencies. The restricted Hartree-Fock (RHF) level of theory with 6-31G\*\* basis set was used for these calculations. In ad