✦ LIBER ✦

Molecular mechanics calculations (MM2 and MM3) on enamines and aniline derivatives

✍ Scribed by N. L. Allinger; Liqun Yan; Kuohsiang Chen

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 598 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540151202

No coin nor oath required. For personal study only.

✦ Synopsis

The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 compounds were examined and can be reproduced satisfactorily by MM3. Except for the spectra, the other data can be reproduced somewhat less well by MM2. by John Wiley & Sons, Inc.

📜 SIMILAR VOLUMES

Molecular mechanics calculations (MM3) o

Molecular mechanics calculations (MM3) on silanes

✍ Kuohsiang Chen; Norman L. Allinger 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 165 KB

Molecular mechanics calculations (MM3) o

Molecular mechanics calculations (MM3) on sulfones

✍ Norman L. Allinger; Yi Fan 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 966 KB

## Abstract The structures of several sulfones, including dimethyl sulfone, methyl ethyl sulfone, methyl vinyl sulfone, and diphenyl sulfone, have been fit with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra have also

Molecular mechanics calculations (MM3) o

Molecular mechanics calculations (MM3) on nitriles and alkynes

✍ Elisheva Goldstein; Buyong Ma; Jenn-Huei Lii; Norman L. Allinger 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 839 KB

The MM3 force field has been extended to include the nitriles and alkynes. Structures, heats of formation, dipole moments and conformational equilibria for aliphatic nitriles and alkynes compounds are fitted to within experimental error. The vibrational spectra for aliphatic nitriles and alkynes wer

Ab initio and molecular mechanics (MM3)

Ab initio and molecular mechanics (MM3) calculations on propargyl alcohol and derivatives

✍ Eugene L. Stewart; Ulf Mazurek; J. Phillip Bowen 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 720 KB

Ab initio calculations at both the Hartree-Fock and M~ller-Plesset (MP2) levels of theory utilizing various basis sets were carried out on propargyl alcohol and its derivatives. The results of these calculations were used in conjunction with available experimental data in the formulation of an MM3 f

Molecular mechanics (MM3) calculations o

Molecular mechanics (MM3) calculations on azoxy compounds

✍ Yi Fan; Norman L. Allinger 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 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

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\