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Molecular mechanics (MM4) calculations on carbonyl compounds. I–IV.

✍ Scribed by Charles H. Langley; Jenn-Huei Lii; Norman Allinger

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
56 KB
Volume
24
Category
Article
ISSN
0192-8651

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📜 SIMILAR VOLUMES

Molecular mechanics (MM4) calculations o
Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes
✍ Charles H. Langley; Jenn-Huei Lii; Norman L. Allinger 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 335 KB

## Abstract Aliphatic aldehydes have been studied with the aid of the MM4 force field. The structures, moments of inertia, vibrational spectra, conformational energies, barriers to internal rotation, and dipole moments have been examined for six compounds (nine conformations). MM4 parameters have b

Molecular mechanics calculations on carb
Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation
✍ Charles H. Langley; Jenn-Huei Lii; Norman L. Allinger 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB

## Abstract Molecular mechanics (MM4) calculations on the heats of formation of aldehydes and ketones were carried out for a total of 59 compounds (10 aldehydes and 49 ketones). Optimization of the heat of formation parameters was obtained by a least squares fit to the experimentally known heats of

Molecular mechanics calculations on carb
Molecular mechanics calculations on carbonyl compounds. III. Cycloketones
✍ Charles H. Langley; Jenn-Huei Lii; Norman L. Allinger 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 281 KB

## Abstract Molecular mechanics (MM4) calculations were carried out on cycloketones for ring sizes ranging from 4 to 11 carbon atoms. The MM4 relative energies for the various conformations of the cycloketones were compared to density functional theory (DFT) calculations (B3LYP/6‐31G\*), which were

Molecular mechanics (MM3) calculations o
Molecular mechanics (MM3) calculations on lithium amide compounds
✍ Takashi Yoshida; Kazuhisa Sakakibara; Masatoshi Asami; Kuo-Hsiang Chen; Jenn-Hue 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 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 force field for rh
A molecular mechanics force field for rhodium(I) carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes
✍ Lamprecht, Delanie; Lamprecht, Gert J. 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 280 KB 👁 2 views

The main purpose of the development of an Rh(I) Carbonyl Phosphine force field was to predict the molecular structure of Rh(I) complexes as well as to compute possible intermediates or transition states during the oxidative addition of CH 3 I to these complexes.