✦ LIBER ✦

Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones

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

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 535 KB
Volume: 22
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.1099

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Open‐chain aliphatic ketones were studied with the molecular mechanics (MM4) force field. A total of seven compounds were examined. Structures were well fit, including moments of inertia. Rotational barriers, vibrational spectra, and dipole moments were also well fit. The overall root mean square errors for MM3 and MM4 were 0.27 and 0.18%, respectively, for the six moments of inertia (known experimentally for two compounds) and 31 and 20 cm^−1^, respectively, for the vibrational frequencies (over 99 weighted modes). © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1426–1450, 2001

📜 SIMILAR VOLUMES

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 (MM4) calculations o

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

✍ Charles H. Langley; Jenn-Huei Lii; Norman Allinger 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 56 KB

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 (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

Chain conformation in polyretropeptides.

Chain conformation in polyretropeptides. II. Quantum mechanical and empirical force field calculations on 2,5,9,11-Tetraoxo-3,6,8,12-tetraza-tridecane, a model compound for the terpolymer of glycine and its retropeptides

✍ Carlos Alemán; Jordi Puiggalí 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 885 KB

A conformational study of the terpolymer of glycine and its retropeptides monomethylendiamine (gGly) and malonyl (mGly) with sequence: (-Gly-gGly-mGly-), is presented. First, we investigated the conformational preferences of the model molecule 2,5,9,11-tetraoxo-3,6,8,12-tetraza-tridecane using quant