Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+

Posted on 21.04.2020 – 13:14
The reliability of several density functional theory (DFT) functionals and of the Möller–Plesset second-order perturbation theory calculations with modified basis sets (mp2mod) approach in describing cation−π interactions is systematically investigated by benchmarking their performances with respect to high quality reference CCSD­(T) calculations of the binding energies between alkaline cations of varying radius (Na+, K+, Rb+, and Cs+) and three aromatic species (benzene, phenol, and catechol). For this class of noncovalent interaction, mp2mod delivers, on average, results in very good agreement with the reference CCSD­(T) data, yet at a very small computational cost, exploiting the reduced dimensions of the modified basis set. Conversely, the tested DFT functionals show a more erratic behavior, with different performances depending on both the investigated system and the combination of the employed functional and basis set. The mp2mod computational convenience is further exploited to extensively sample two-dimensional interaction energy surfaces of all investigated cation−π systems, which allow for a deeper insight on the effect of the increasing number of hydroxyl substituents, revealing the insurgence, upon substitution, of alternative minima, evident in particular for the smaller cations. The present results strongly support for further applications of the mp2mod method to study a larger variety of aromatic/metal cation species, relevant both in biological processes and in technological applications.

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Ferretti, Alessandro; d’Ischia, Marco; Prampolini, Giacomo (2020): Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+. ACS Publications. Collection. https://doi.org/10.1021/acs.jpca.0c02090

https://doi.org/10.1021/acs.jpca.0c02090

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Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+

The Journal of Physical Chemistry A

Xem thêm: Giày Bảo Hộ Cách Điện Hans Hs-304-NR Hàn Quốc

AUTHORS (3)

Alessandro Ferretti

Marco d’Ischia

Giacomo Prampolini

Xem thêm: Vật liệu cách điện PE, PVC, XLPE: Độ Cách Điện An Toàn

CATEGORIES

  • Biophysics

  • Biochemistry

  • Space Science

  • Medicine

  • Chemical Sciences not elsewhere classified

  • Biological Sciences not elsewhere classified

  • Information Systems not elsewhere classified

KEYWORDS

Rb

mp 2 mod

hydroxyl substituents

Optimized Basis Sets

Density Functional Theory

reference

interaction energy surfaces

Mo

perturbation theory calculations

binding energies

mp 2 mod method

Na

CCSD

noncovalent interaction

basis sets

cation

DFT functionals show

species

application

performance

alternative minima

Chuyên mục: Kiến thức

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