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Complexation of all-cis cyclo(L-Pro)3 and alkali metal cations: a DFT study

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Abstract

We studied the complexation of cyclo(L-Pro)3 with alkali metal cations (Li+, Na+, K+, Rb+ and Cs+) in the gas phase using density functional theory (DFT) calculations. The complexes were optimized at B3LYP/6-31+G(d) and CAM-B3LYP/6-31+G(d) levels of theory. The binding energy of M+-cyclo(L-Pro)3 complexes was increased in the following order: Li+ > Na+ > K+ > Rb+ > Cs+. Natural bond orbital (NBO) analysis at B3LYP/6-31+G (d) level was performed on the optimized geometries. These results indicated that the complexation in M+-cyclo(L-Pro)3 complexes, was caused by the lone pair electrons of electron donating oxygen atoms and the LP* orbitals of alkali cations. The electron density at bond critical points was consistent with the binding energy of M+-cyclo(L-Pro)3 complexes.

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Acknowledgments

We would like to acknowledge the Isfahan University of Technology for the financial support of this work.

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Authors and Affiliations

  1. Department of Chemistry, Isfahan University of Technology, 8415483111, Esfahan, Iran

    Zahra Jafari Chermahini, Alireza Najafi Chermahini & Hossein A. Dabbagh

  2. Chemistry Department, Payame Noor University (PNU), 19395-4697, Tehran, Iran

    Abbas Teimouri

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  1. Zahra Jafari Chermahini
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  2. Alireza Najafi Chermahini
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Correspondence to Alireza Najafi Chermahini.

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Chermahini, Z.J., Chermahini, A.N., Dabbagh, H.A. et al. Complexation of all-cis cyclo(L-Pro)3 and alkali metal cations: a DFT study. J Incl Phenom Macrocycl Chem 81, 465–473 (2015). https://doi.org/10.1007/s10847-015-0476-0

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