Molecular mechanics (MM3) study of organogermanes

Abstract

The MM3 force field has been extended to permit the treatment of organogermanes. The vibrational spectra, molecular structures, moments of inertia, dipole moments and conformational energies of 21 compounds were studied. The available experimental data are mostly well reproduced.

Recovery of MOF-5 from Extreme High-Pressure Conditions Facilitated by a Modern Pressure Transmitting Medium

“…68 The MOF-FF force field was used to treat a 2 × 2 × 2 supercell of MOF-5 and TNBG, the primary component of DAPHNE-7575. 69 Parameters associated with the Ge site used the MM3 force field, 70 which is itself the basis of MOF-FF. Simulations presented for N,N-dimethylformamide also used the MM3 force field and partial charges identified by Caleman et al 71 Trajectories consisted of 500 ps stages with increasing pressure, where the final 250 ps was used for analysis.…”

Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

“…First a test set of molecules was created and MM3 atoms types were assigned to each species. This test set primarily included molecules that were used to parametrize the existing MM3 parameters as described in various publications; − however, it was necessary to add a substantial number of additional molecules in order to cover a larger selection of the MM3 bonding types. This test set is listed in the online Supporting Information.…”