Theoretical exploration of noncovalent interactions in Sc2C2@C2n (n = 40, 41, and 42)⊂[12]CPP, PF[12]CPP-Reference-Cited by-同舟云学术

Theoretical exploration of noncovalent interactions in Sc₂C₂@C_2n (n = 40, 41, and 42)⊂[12]CPP, PF[12]CPP

Published:2023 Issue:7 Volume:13 Page:4553-4563
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Liu Yang¹,Li Wangchang¹,Li Peiying¹,Guo Yanmin¹,Cui Peng²,Zhang Zhuxia³^ORCID

Affiliation:

1. College of Materials Science and Engineering, Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024, China

2. The Novel Computer Architecture Laboratory, School of Information, Guizhou University of Finance and Economics, Guiyang 550025, China

3. College of Chemistry, Taiyuan University of Technology, Taiyuan 030024, China

Abstract

A detailed study of noncovalent interactions between carbon nanorings, namely, [12]cycloparaphenylene ([12]CPP) and perfluoro[12]cycloparaphenylene (PF[12]CPP), and fullerenes using density functional theory.

Funder

National Natural Science Foundation of China

Guizhou University of Finance and Economics

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/RA/D2RA08153A

Reference40 articles.

1. Endohedral Metallofullerene as Molecular High Spin Qubit: Diverse Rabi Cycles in Gd2@C79N

2. Single molecule magnet with an unpaired electron trapped between two lanthanide ions inside a fullerene

3. Qubit crossover in the endohedral fullerene Sc3C2@C80

4. Triptycene molecular rotors mounted on metallofullerene Sc3C2@C80 and their spin–rotation couplings

5. Spin Divergence Induced by Exohedral Modification: ESR Study of Sc3C2@C80Fulleropyrrolidine

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