Issue 23, 2018

Tetracyclo(9-methyl-2,7-carbazole) as a promising nanohoop for gas trapping: a multiscale study

Abstract

The host–guest complexes of a recently synthesized tetracyclo(9-methyl-2,7-carbazole) (TCC) with several guest molecules, such as H2, H2O, H2S, CO, CO2, CS2, N2, NO, NO2, F2, Cl2, Br2, HF, HCl, HBr, CH4, C2H2, C2H4, and C2H6, were studied by using density functional theory. Functionalized symmetry-adapted perturbation theory (F-SAPT) was employed to determine the intermolecular interactions, which incorporated various binding energy components. The interactions were found to be mostly of the van der Waals type, predominantly including electrostatic and dispersion effects. A negative value of Gibbs free energy change (ΔG) revealed that the complex Br2@TCC was the most stable at room temperature (298.15 K) followed by HF@TCC and CS2@TCC. Other complexes were found to be stable at lower temperatures, as inferred from their ΔH and ΔS values. Grand Canonical Monte Carlo (GCMC) simulations were performed to predict the maximum gravimetric storage of the gas molecules in the TCC container and the selectivity of gas molecules from their respective congeners. The selectivity of Br2 was highest among all and H2S, CS2, NO2, HBr, and C2H6 selectivity was found to be higher under ambient conditions from their respective congeners.

Graphical abstract: Tetracyclo(9-methyl-2,7-carbazole) as a promising nanohoop for gas trapping: a multiscale study

Supplementary files

Article information

Article type
Paper
Submitted
17 Sep 2018
Accepted
22 Oct 2018
First published
23 Oct 2018

New J. Chem., 2018,42, 19101-19112

Tetracyclo(9-methyl-2,7-carbazole) as a promising nanohoop for gas trapping: a multiscale study

B. Mohanty and N. S. Venkataramanan, New J. Chem., 2018, 42, 19101 DOI: 10.1039/C8NJ04726J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements