Vibrational Assignments and Intramolecular Force Field of Trimethylaluminum

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

0009-2614/$ see front matter 2008 Elsevier B.V. A doi:10.1016/j.cplett.2008.03.054 * Corresponding author. Address: Eenheid Algem Universiteit Brussel (VUB), Faculteit Wetenschappen Belgium. Fax: +32 2 629 3317. E-mail address: [email protected] (P. Jaque). We have explored the relationships between the reaction force F(n), the reaction force constant j(n) and the projected force constants of ...

Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone

Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...

Supporting Information Solvent-Hindered Intramolecular Vibrational Redistribution

Force Field Modeling of Conformational Energies: Importance of Multipole Moments and Intramolecular Polarization

The ability of force fields to reproduce relative conformational energies for seven molecules is probed. The correlation against LMP2/cc-pVTZ results for standard force field employing fixed partial charges deteriorates as the molecules become more polar. Inclusion of multipole moments and intramolecular polarization can improve the correlation, and both contributions are of similar importance....

Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and nAlkane Molecules