Issue 43, 2012

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

Abstract

The molecular structures of third-row main group tricarbides C3X (X = K–Br) have been studied by quantum chemical methods. It is found that less electronegative elements (K, Ca, Ga, Ge) favor either fan or rhombic structures (resulting from side interactions with either linear or triangular C3 units), whereas the more electronegative elements (As, Se, Br) favor linear or three-membered ring structures (resulting from σ-type interactions with either linear or triangular C3 units). The predicted global minima are of fan type for C3K, rhombic for C3Ca, C3Ga, and C3Ge, linear for C3As and C3Se, and a three-membered ring for C3Br. In order to aid in their possible experimental identification the molecular geometries, vibrational frequencies, IR intensities, and dipole moments have been provided. The nature of the interactions has been characterized through an analysis of the electronic charge density. In addition, the relative stability of the different isomers has been also rationalized in terms of an energy decomposition analysis.

Graphical abstract: Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

Supplementary files

Article information

Article type
Paper
Submitted
29 May 2012
Accepted
12 Sep 2012
First published
12 Sep 2012

Phys. Chem. Chem. Phys., 2012,14, 14923-14932

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

E. F. Villanueva, P. Redondo, V. M. Rayón, C. Barrientos and A. Largo, Phys. Chem. Chem. Phys., 2012, 14, 14923 DOI: 10.1039/C2CP41762F

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