DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion

Understanding the interactions of the calix[n]arene molecules with a variety of invited chemicals entities is getting very important. In this context, we have studied a new host-guest such as the interaction of the calix[4]arenes with the bis (trifluoromethylsulfonyl) imide TFSI− ion. The energy gap...

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Bibliographic Details
Main Authors: B. Gassoumi, H. Ghalla, R. Ben. Chaabane
Format: Article
Language:English
Published: Elsevier 2019-11-01
Series:Heliyon
Subjects:
Materials chemistry
TFSI- ion
Electronic proprieties
Gap energy
TD-DFT
Non covalent interactions
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844019364825

Internet

http://www.sciencedirect.com/science/article/pii/S2405844019364825

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