Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study

Author:

Shahangi Fereshte1234,Chermahini Alireza Najafi1234,Farrokhpour Hossein1234,Teimouri Abbas5674

Affiliation:

1. Department of Chemistry

2. Isfahan University of Technology

3. Isfahan 84156-83111

4. Iran

5. Chemistry Department

6. Payame Noor University

7. 19395-4697 Tehran

Abstract

The interaction of alkaline earth metal cations including Be2+, Mg2+, Ca2+, Sr2+ and Ba2+ with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

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