In Search of Preferential Macrocyclic Hosts for Sulfur Mustard Sensing and Recognition: A Computational Investigation through the New Composite Method r<sup>2</sup>SCAN-3c of the Key Factors Influencing the Host-Guest Interactions

In Search of Preferential Macrocyclic Hosts for Sulfur Mustard Sensing and Recognition: A Computational Investigation through the New Composite Method r<sup>2</sup>SCAN-3c of the Key Factors Influencing the Host-Guest Interactions

Sulfur mustard (SM) is a harmful warfare agent that poses a serious threat to human health and the environment. Thus, the design of porous materials capable of sensing and/or capturing SM is of utmost importance. In this paper, the interactions of SM and its derivatives with ethylpillar[5]arene (EtP...

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Bibliographic Details
Main Authors: Fatine Ali Messiad, Nesrine Ammouchi, Youghourta Belhocine, Hanan Alhussain, Monira Galal Ghoniem, Ridha Ben Said, Fatima Adam Mohamed Ali, Seyfeddine Rahali
Format: Article
Language:English
Published: MDPI AG 2022-07-01
Series:Nanomaterials
Subjects:
non-covalent interactions
sulfur mustard
macrocycles
DFT-D4
inclusion complex
sensing
Online Access:https://www.mdpi.com/2079-4991/12/15/2517

Internet

https://www.mdpi.com/2079-4991/12/15/2517

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