Title : ( Hybrid Cyclic Nanopeptides as Ion Sensors, Molecular Approach )
Authors: Mohammad Izadyar , Mohammad Khavani Sariani , Mohammad Reza Housaindokht ,
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Abstract
Theoretical studies, including quantum mechanics (QM) calculations were performed on two types of hybrid cyclic nanopeptides (HCNPs) which are constructed of tren-capped cryptand (HCNP1) and 1,3,5-triethylbenzene-capped cryptand (HCNP2) for selective complex formation with OAC‒, NO3‒, HSO4‒, F‒, Br‒, and Cl‒ ions in the gas phase and DMSO. Obtained data by M05-2X, M05-2X-D3, B3LYP and B3LYP-D3 functionals indicated that HCNPs form stable complexes with F‒ in comparison to other ions. DFT-D3 results indicate that dispersion interactions are the most important driving forces in HCNPs-ion complex formation.
Keywords
, Cyclic peptide, QM calculations, DFT-D3, Ion selective, Sensor, Complex
@inproceedings{paperid:1064707,
author = {Izadyar, Mohammad and Khavani Sariani, Mohammad and Housaindokht, Mohammad Reza},
title = {Hybrid Cyclic Nanopeptides as Ion Sensors, Molecular Approach},
booktitle = {3rd International Conference on Sensors and Electronic Instrumentation Advances (SEIA' 2017)},
year = {2017},
location = {Moscow},
keywords = {Cyclic peptide; QM calculations; DFT-D3; Ion selective; Sensor; Complex},
}
%0 Conference Proceedings
%T Hybrid Cyclic Nanopeptides as Ion Sensors, Molecular Approach
%A Izadyar, Mohammad
%A Khavani Sariani, Mohammad
%A Housaindokht, Mohammad Reza
%J 3rd International Conference on Sensors and Electronic Instrumentation Advances (SEIA' 2017)
%D 2017
