Issue 13, 2011
From the journal:

Physical Chemistry Chemical Physics

Electronic structure and chemical bond in naphthalene and anthracene

Igor A. Fedorov,*ab   Yurii N. Zhuravleva  and  Victor P. Bervenob  

* Corresponding authors

a Physics Faculty, Kemerovo State University, Krasnaya 6, Kemerovo, Russia
E-mail: ifedorov@kemsu.ru
Fax: 38 4258 3195
Tel: 38 4258 3195

b Institute of Coal Chemistry and Material Science, SB RAS, Sovetsky 18, Kemerovo, Russia
E-mail: carbnanof@bk.ru
Fax: 7 3842 368717
Tel: 7 3842 368717

Abstract

We investigated the electronic structure of crystalline naphthalene and anthracene within the framework of density functional theory including van der Waals interactions (DFT-D). It is established that for better agreement with experimental values it is necessary to use the increased values of the van der Waals radii, which is caused by an overestimated value of the van der Waals interactions in crystalline linear oligoacenes. Utilization of the DFT-D leads to a correct account of the dispersion forces, which results in a high precision of the computed lattice parameters and cohesive energy. Based on the relaxed crystal structures, we have computed the total and deformation electron density and determined the mechanism of chemical bonds formation in crystals of naphthalene and anthracene. It has been established that the chemical bond in molecular crystals is formed under the influence of not only intramolecular but also intermolecular interactions. On the basis of the Mulliken population analysis it was revealed that two C(3) atoms in naphthalene (or C(3) and C(4) in anthracene) have a positive charge and the population of the rest of the carbon atoms increased, as compared with isolated molecule.

Graphical abstract: Electronic structure and chemical bond in naphthalene and anthracene

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Article information

DOI
https://doi.org/10.1039/C0CP02200D
Article type
Paper
Submitted
19 Oct 2010
Accepted
12 Jan 2011
First published
10 Feb 2011

Phys. Chem. Chem. Phys., 2011,13, 5679-5686

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Electronic structure and chemical bond in naphthalene and anthracene

I. A. Fedorov, Y. N. Zhuravlev and V. P. Berveno, Phys. Chem. Chem. Phys., 2011, 13, 5679 DOI: 10.1039/C0CP02200D

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