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A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes

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Abstract

The potential energy surfaces of the reactions of organometallic arene complexes of the type [(η 6-arene)MII(pic)Cl] (where pic = 2-picolinic acid, M = Ru or Os) were examined by a DFT computational study. Among the seven density functional methods, hybrid exchange functional B3LYP outperforms the others to explain the aquation of the complexes. The reactions and binding energies of RuII and OsII arene complexes with both 9EtG and 9EtA were studied to gain insight into the reactivity of these types of organometallic complexes with DNA. The obtained data rationalize experimental observation, contributing to partly understanding the potential biological and medical applications of organometallic complexes.

Reactions of [(η 6-arene)MII(pic)Cl] (M = Ru and Os)

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Nos., 21173273) and Dr. Start Fund of Guangdong University of Petrochemical Technology.

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Authors and Affiliations

  1. College of Chemistry and Life Science, Guangdong University of Petrochemical Technology, Maoming, 525000, People’s Republic of China

    Hanlu Wang

  2. College of Chemical and Environmental Engineering, Guangdong University of Petrochemical Technology, Maoming, 525000, People’s Republic of China

    Xingye Zeng & Rujin Zhou

  3. MOE Key Laboratory of Bioinorganic and Synthetic Chemistry/KLGHEI of Environment and Energy Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou, 510275, People’s Republic of China

    Cunyuan Zhao

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  1. Hanlu Wang
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  2. Xingye Zeng
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Correspondence to Hanlu Wang.

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Appendix

Appendix

Abbreviations

Acronym

Chemical Formula

pic

2-picolinic acid

p-cym

p-cymene

bip

biphenyl

bz

benzene

9EtG

9-ethyl guanine

9EtA

9-ethyl adenine

Ru-H2O

[(η 6-bz)RuII(pic)(H2O)]2+

bz-Ru-A

[(η 6-bz)RuII(pic)(9EtA)]2+

bz-Os-A

[(η 6-bz)OsII(pic)(9EtA)]2+

cym-Ru

[(η 6-p-cym)RuII(pic)Cl]+

cym-Os

[(η 6-p-cym)OsII(pic)Cl]+

bip-Ru

[(η 6-bip)RuII(pic)Cl]+

bip-Os

[(η 6-bip)OsII(pic)Cl]+

bz-Ru

[(η 6-bz)RuII(pic)Cl]+

bz-Os

[(η 6-bz)OsII(pic)Cl]+

Os-H2O

[(η 6-bz)OsII(pic)(H2O)] 2+

bz-Ru-G

[(η 6-bz)RuII(pic)(9EtG)]2+

bz-Os-G

[(η 6-bz)OsII(pic)(9EtG)]2+

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Wang, H., Zeng, X., Zhou, R. et al. A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes. J Mol Model 19, 4849–4856 (2013). https://doi.org/10.1007/s00894-013-1987-5

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  • DOI: https://doi.org/10.1007/s00894-013-1987-5

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