caa a22 4500 605487197 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00214-014-1590-6 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1590-6 AMOEBA force field parameterization of the azabenzenes [Elektronische Daten] [David Semrouni, Christopher Cramer, Laura Gagliardi] We present an extension of the AMOEBA force field to several common organic heterocycles, namely pyridine, pyrazine, pyrimidine, pyridazine, the three unique triazines, and the two unique tetrazines. Atomic multipoles for newly defined atom types were obtained from quantum chemical calculations on the isolated molecules. Atomic polarizability parameters are maintained at their standard AMOEBA values for corresponding atomic classes while standard van der Waals parameters are rescaled to reproduce CCSD(T) intermolecular interaction energies of selected dimer structures. In order to improve vibrational frequencies that are important both spectroscopically and for flexible dynamics, parameters for covalent terms, i.e., bond-stretching, angle-bending, and stretch-bend terms, were optimized and added to the existing AMOEBA force field. We validate our force field through comparison of molecular structural, vibrational, electrostatic, and energetic properties—including intermolecular interaction energies—to reliable quantum chemical data for the various systems of interest. Springer-Verlag Berlin Heidelberg, 2014 Polarizable force field nationallicence Intermolecular interactions nationallicence Molecular mechanics nationallicence Pi stacking nationallicence Semrouni David Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, 55455, Minneapolis, MN, USA aut Cramer Christopher Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, 55455, Minneapolis, MN, USA aut Gagliardi Laura Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, 55455, Minneapolis, MN, USA aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-11 1432-881X 134:1<1 2015 134 214 https://doi.org/10.1007/s00214-014-1590-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-014-1590-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Semrouni David Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, 55455, Minneapolis, MN, USA aut NATIONALLICENCE 700 1- Cramer Christopher Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, 55455, Minneapolis, MN, USA aut NATIONALLICENCE 700 1- Gagliardi Laura Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, 55455, Minneapolis, MN, USA aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-11 1432-881X 134:1<1 2015 134 214