Site charge models for molecular electrostatic potentials of cycloalkanes and tetrahedrane

Detailed interaction energy maps are computed for symmetric cyclopropane and tetrahedrane dimer systems using ab initio methods. Interaction energies of cubane and cyclohexane dimers are also reported. The global minimum energy structures of cyclopropane and tetrahedrane systems are both D3d structures with energies of −1.850 and −2.171 kcal mol−1. The ability of NIPE potential model, based on ab initio nonbonding data of neopentane (N), isobutane (I), propane (P), ethane (E) and all their combinations [J.-P. Jalkanen, T. A. Pakkanen, Y. Yang, and R. L. Rowley, J. Chem. Phys. 118, 5474 (2003)] to predict the pair interaction energies of these strained cyclic hydrocarbons is also investigated. The difference between the energies predicted by NIPE and those obtained from the ab initio calculations increases with ring strain In general, NIPE values are in close agreement with the ab initio results for alkane ring structures having low ring strain.

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Mapping the interaction energy surfaces of cyclic alkanes: Evaluating the transferability of an ab initio based potential model

Jalkanen

Pakkanen

Rowley

2004

The Journal of Chemical Physics

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Compact multipolar representation of the electrostatic potential for flexible molecules

Chodkiewicz

2005

The Journal of Chemical Physics

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A new method for generating a compact multipolar representation of the electrostatic potential (EP) for flexible molecules is presented. The method is based on a constrained minimization of the difference between the quantum mechanical and the classical EP. The fitting procedure used adopts the least absolute shrinkage and selection operator technique [R. Tibshirani, J. Roy. Stat. Soc. B 58, 267 (1996)] which can be seen as penalized ordinary least squares. The penalty function optimized for the particular molecule of interest effectively removes redundant multipoles. It is shown that the use of multiple conformations is crucial for the predictive ability of the EP model for flexible molecules. The multipole local coordinate systems are chosen in a way that best reflects the key conformational changes. It was demonstrated that such an approach improves the predictive ability of EP models. It also allows to exploit equivalence of atoms in the calculation of multipoles components. In the case of polar flexible molecules, the augmentation of the EP model based on charges by higher multipoles decreases the relative root mean square error by a factor of 1.5-5. The corresponding effect of enlargement of the set of multipoles was significantly reduced.

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Site charge models for molecular electrostatic potentials of cycloalkanes and tetrahedrane

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Mapping the interaction energy surfaces of cyclic alkanes: Evaluating the transferability of an ab initio based potential model

Mapping the interaction energy surfaces of cyclic alkanes: Evaluating the transferability of an ab initio based potential model

Compact multipolar representation of the electrostatic potential for flexible molecules

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