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Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions
- Source :
- Scopus, RUO. Repositorio Institucional de la Universidad de Oviedo, instname
- Publication Year :
- 2018
-
Abstract
- The interacting quantum atoms (IQA) method decomposes the total energy of a molecular system in terms of one- and two-center (atomic) contributions within the context of the quantum theory of atoms in molecules. Here we incorporate electrostatic continuum solvent effects into the IQA energy decomposition. To this end, the interaction between the solute electrostatic potential and the solvent screening charges as defined within the COSMO solvation model is now included in a new version of the PROMOLDEN code, allowing thus to apply IQA in combination with COSMO-quantum chemical methods as well as to partition the electrostatic solvation energy into effective atomic and group contributions. To test the robustness of this approach, we carry out COSMO-HF/aug-cc-pVTZ calculations followed by IQA calculations on more than 400 neutral and ionic solutes extracted from the MNSol database. The computational results reveal a detailed atomic mapping of the electrostatic solvation energy that is useful to assess to what extent the solvation energy can be decomposed into atomic and group contributions of various parts of a solute molecule, as generally assumed by empirical methodologies that estimate solvation energy and/or logP values.
- Subjects :
- Physics
010304 chemical physics
Atoms in molecules
COSMO solvation model
Solvation
Ionic bonding
010402 general chemistry
01 natural sciences
Quantum chemistry
Atomic and Molecular Physics, and Optics
0104 chemical sciences
Chemical physics
0103 physical sciences
Physics::Atomic and Molecular Clusters
Molecule
Physics::Chemical Physics
Physical and Theoretical Chemistry
Solvent effects
Quantum
Subjects
Details
- ISSN :
- 14397641
- Volume :
- 19
- Issue :
- 24
- Database :
- OpenAIRE
- Journal :
- Chemphyschem : a European journal of chemical physics and physical chemistry
- Accession number :
- edsair.doi.dedup.....1961481a46a31a3b84681527da593002