Article
All-Atom CHARMM Force Field and Bulk Properties of Perfluorozinc Phthalocyanines
Journal of Physical Chemistry A
(2014)
Abstract
Classical force fields within the CHARMM parametrized model are developed for zinc phthalocyanines including the parent per-hydro molecule and per-fluoro-alkyl substituted derivatives. Partial atomic charges, 2-body bond lengths, and 3-body angle parameters were obtained from B3LYP-level density functional calculations. Force constants for 2-, 3-, and 4-body interactions were derived from existing fluoroalkane models and incorporated assuming transferability. The force fields were validated by comparing equilibrium molecular geometries from molecular dynamics simulations with density functional theory (DFT) calculations and, where available, published experimental XRD refinements. The models produce molecular geometries for the target materials within 1-2% of expected values. Intermolecular interaction geometries were also investigated using molecular dynamics simulations. The results provide new insight and predictions of the equilibrium stacking and orientational intermolecular interactions of this novel class of modified phthalocyanines.
Disciplines
Publication Date
December 11, 2014
DOI
10.1021/jp506601e
Citation Information
Patrick J. Dwyer, Rory J. Vander Valk, Vito Caltaldo, David Demianicz, et al.. "All-Atom CHARMM Force Field and Bulk Properties of Perfluorozinc Phthalocyanines" Journal of Physical Chemistry A Vol. 118 Iss. 49 (2014) p. 11583 - 11590 ISSN: 1089-5639 Available at: http://works.bepress.com/stephen_kelty/11/