DOI: 10.1063/1.476521. Density functional solvation model based on CM2 atomic charges

Density functional solvation model based on CM2 atomic charges

10.1063/1.476521

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We extend the SM5 solvation model for calculating solvation free energies of a variety of organic solutes in both aqueous and organic solvents so that it can be employed in conjunction with high-level electronic structure calculations. The extension is illustrated by presenting three implementations based on density-functional theory (DFT). The three implementations are called SM5.42R/BPW91/MIDI!6D, SM5.42R/BPW91/DZVP, and SM5.42R/BPW91/6-31G*. They have the following features: (1) They utilize gradient-corrected DFT with polarized double zeta basis sets to describe the electronic structure of a solute. The particular exchange-correlation functional adopted is Becke’s exchange with the Perdew–Wang 1991 correlation functional, usually called BPW91. The MIDI!6D, DZVP, and 6-31G* basis sets are used. (2) They employ fixed solute geometries in solvation calculations. The model is designed to predict solvation free energies based on any reasonably accurate gas-phase solute geometry. (3) The electric polarization in the solute-solvent system is described by the generalized Born approximation with self-consistent reaction-field solute partial atomic charges obtained from the CM2 class IV charge model. (4) The solvation effects within the first solvation shell are included in the form of SM5-type atomic surface tensions. Both DFT parameterizations are developed using 275 neutral solutes and 49 ions with gas-phase Hartree–Fock/MIDI! geometries. These solutes contain a wide variety of organic functional groups which include H, C, N, O, F, P, S, Cl, Br, and I atoms. For 2135 free energies of solvation of the neutral molecules in water and 90 organic solvents, SM5.42R/BPW91/MIDI!6D, SM5.42R/BPW91/DZVP, and SM5.42R/BPW91/6-31G* yield mean unsigned errors in solvation free energies of 0.45 kcal/mol, 0.44 kcal/mol, and 0.43 kcal/mol, respectively. For 49 ions in water, SM5.42R/BPW91/MIDI!6D produces a mean unsigned error of 3.9 kcal/mol, while SM5.42R/BPW91/DZVP and SM5.42R/BPW91/6-31G* give 3.6 kcal/mol and 3.9 kcal/mol, respectively.

Bibliography

Zhu, T., Li, J., Hawkins, G. D., Cramer, C. J., & Truhlar, D. G. (1998). Density functional solvation model based on CM2 atomic charges. The Journal of Chemical Physics, 109(20), 9117â9133.

Authors 5

Tianhai Zhu (first)
Jiabo Li (additional)
Gregory D. Hawkins (additional)
Christopher J. Cramer (additional)
Donald G. Truhlar (additional)

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See AIP Document No. E-PAPS: E-JCPSA6-109-508844 for a table of solvation free energies and terms in the solvation free energy. E-PAPS document files may be obtained free of charge from the FTP server at http://www.aip.org/epaps/epaps.html or from ftp.aip.org in the directory /epaps/. For further information, send e-mail to paps@aip.org or fax to (516)576-2223.

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:16 a.m.)
Deposited	2 years, 1 month ago (July 9, 2023, 2:03 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 1:11 p.m.)
Issued	26 years, 9 months ago (Nov. 22, 1998)
Published	26 years, 9 months ago (Nov. 22, 1998)
Published Print	26 years, 9 months ago (Nov. 22, 1998)

Funders 0

None

BibTeX

@article{Zhu_1998, title={Density functional solvation model based on CM2 atomic charges}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476521}, DOI={10.1063/1.476521}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhu, Tianhai and Li, Jiabo and Hawkins, Gregory D. and Cramer, Christopher J. and Truhlar, Donald G.}, year={1998}, month=nov, pages={9117–9133} }

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