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Local potential energy model (article #2).pdf (645.76 kB)

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

preprint
submitted on 10.07.2020 and posted on 13.07.2020 by CAIO FIRME

In previous work, we developed the local potential energy model, LPE, based on the electrostatic force and QTAIM topological data to quantify classical hydrogen bond energies. In this work, we extended the investigation to other inter/intramolecular interactions (non-conventional hydrogen bonds and others). The LPE presented high precision and linearity with supramolecular binding energy, when excluding interactions of an ion with π-bonded groups or polar molecule. The energy decomposition analysis from SAPT-DFT and LMOEDA showed that dispersion and electrostatic components are important to LPE, while polarization component impairs it. The LPE cannot be used for complexes with predominant polarization component.

Funding

No funding

History

Email Address of Submitting Author

caiofirme@quimica.ufrn.br

Institution

Federal University of Rio Grande do Norte

Country

Brazil

ORCID For Submitting Author

0000-0002-5203-6262

Declaration of Conflict of Interest

No conflict of interest.

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