Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2011;12(4):2242-61.
doi: 10.3390/ijms12042242. Epub 2011 Apr 1.

Improving the accuracy of Density Functional Theory (DFT) calculation for homolysis bond dissociation energies of Y-NO bond: generalized regression neural network based on grey relational analysis and principal component analysis

Hong Zhi Li  1 , Wei Tao, Ting Gao, Hui Li, Ying Hua Lu, Zhong Min Su
Affiliations

Improving the accuracy of Density Functional Theory (DFT) calculation for homolysis bond dissociation energies of Y-NO bond: generalized regression neural network based on grey relational analysis and principal component analysis

Hong Zhi Li et al. Int J Mol Sci. 2011.

Abstract

We propose a generalized regression neural network (GRNN) approach based on grey relational analysis (GRA) and principal component analysis (PCA) (GP-GRNN) to improve the accuracy of density functional theory (DFT) calculation for homolysis bond dissociation energies (BDE) of Y-NO bond. As a demonstration, this combined quantum chemistry calculation with the GP-GRNN approach has been applied to evaluate the homolysis BDE of 92 Y-NO organic molecules. The results show that the ull-descriptor GRNN without GRA and PCA (F-GRNN) and with GRA (G-GRNN) approaches reduce the root-mean-square (RMS) of the calculated homolysis BDE of 92 organic molecules from 5.31 to 0.49 and 0.39 kcal mol(-1) for the B3LYP/6-31G (d) calculation. Then the newly developed GP-GRNN approach further reduces the RMS to 0.31 kcal mol(-1). Thus, the GP-GRNN correction on top of B3LYP/6-31G (d) can improve the accuracy of calculating the homolysis BDE in quantum chemistry and can predict homolysis BDE which cannot be obtained experimentally.

Keywords: Y-NO bond; density functional theory; generalized regression neural network; grey relational analysis; homolysis bond dissociation energy; principal component analysis.

PubMed Disclaimer

Figures

Figure 1.
Figure 1.
Structure of generalized regression neural network (GRNN).
Figure 2.
Figure 2.
Flow chart of GP-GRNN model calculation (GRA, grey relational analysis; PCA, principal component analysis).
Figure 3.
Figure 3.
Calculated homolysis BDE versus experimental homolysis BDE for all 92 organic molecules; (a) B3LYP 6-31G (d) calculated homolysis BDE from the DFT approach; (b) full-descriptor GRNN corrected homolysis BDE for the F-GRNN approach; (c) The combined GRA and GRNN corrected homolysis BDE for the G-GRNN approach; (d) The combined GRA, PCA and GRNN corrected homolysis BDE for the GP-GRNN approach. Triangles (Δ) are for the training set and crosses (×) are for the test set. Insets are the histograms for the differences between the experimental and calculated homolysis BDE; All values are in units of kcal mol−1.
See this image and copyright information in PMC

References

    1. Butler AR, Williams DLH. The physiological role of nitric oxide. Chem. Soc. Rev. 1993;22:233–241.
    1. Averill BA. Dissimilatory nitrite and nitric oxide reductases. Chem. Rev. 1996;96:2951–2964. - PubMed
    1. Palmer RMJ, Ferrige AG, Moncada S. Nitric oxide release accounts for the biological activity of endothelium-derived relaxing factor. Nature. 1987;327:524–526. - PubMed
    1. Ignarro LJ. Biosynthesis and metabolism of endothelium-derived nitric oxide. Annu. Rev. Pharmacol. Toxicol. 1990;30:535–560. - PubMed
    1. Feldman PL, Griffith OW, Stuehr DJ. The surprising life of nitric oxide. Chem. Eng. News. 1993;71:26–38.

Publication types