Issue 35, 2012

Revealing non-covalent interactions in solids: NCI plots revisited

Abstract

In this article, the NCI method [Johnson et al., J. Am. Chem. Soc., 2010, 132, 6498] for plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) electron densities and implemented in the CRITIC program. The new code uses self-consistent electron densities from a variety of electronic structure methods (pseudopotentials/plane-wave, FP-LAPW, local orbitals, etc.), and it can also build the promolecular density from the crystal geometry alone. As an example of the new code, intermolecular interactions in several molecular crystals are presented and analyzed. The connection with QTAIM studies is established and a reinterpretation of the NCI domains is given regarding the current knowledge of the field. The connection between NCI domains and intermolecular vibrations is made apparent, as well as the ability of the method to reveal the locality of bonding.

Graphical abstract: Revealing non-covalent interactions in solids: NCI plots revisited

Article information

Article type
Paper
Submitted
02 May 2012
Accepted
13 Jul 2012
First published
18 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 12165-12172

Revealing non-covalent interactions in solids: NCI plots revisited

A. Otero-de-la-Roza, E. R. Johnson and J. Contreras-García, Phys. Chem. Chem. Phys., 2012, 14, 12165 DOI: 10.1039/C2CP41395G

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