Issue 4, 2016
From the journal:

Chemical Science

Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746†

Enrique M. Cabaleiro-Lago, ORCID logo *a   Jesús Rodríguez-Otero ORCID logo *b  and  Adrià Gil ORCID logo c  

* Corresponding authors

a Departamento de Química Física, Facultad de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo, Av. Alfonso X El Sabio, s/n, 27002 Lugo, Galicia, Spain
E-mail: caba.lago@usc.es

b CIQUS and Facultade de Química (Departamento de Química Física), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Galicia, Spain
E-mail: r.otero@usc.es

c Centro de Química e Bioquímica, DQB, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal

Abstract

The LC-BLYP functional accompanied with proper calculations leads to unreliable results for systems governed by π⋯π interactions. It seems quite clear that a good representation of dispersion interactions is required, so DFT must be supplemented (through the DFT-D formalism or the many-body dispersion method) in order to afford good results.

Graphical abstract: Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746

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DOI
https://doi.org/10.1039/C5SC04676A
Article type
Comment
Submitted
04 Dec 2015
Accepted
05 Feb 2016
First published
09 Feb 2016
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2016,7, 2924-2928

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Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746

E. M. Cabaleiro-Lago, J. Rodríguez-Otero and A. Gil, Chem. Sci., 2016, 7, 2924 DOI: 10.1039/C5SC04676A

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