Title

Structure, Stability, and Bonding of BC2N: An Ab Initio Study

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry

Publication Date

1998

Publisher

American Chemical Society

Volume

102

Issue

49

First Page

10134

Last Page

10141

DOI

10.1021/jp982424+

Abstract

Tetra-atomic BC2N, the building block of the mixed carbon and BN clusters, has been studied at the HF, MP2, and CCSD(T) levels using both double- and triple-ζ basis sets with polarization and diffuse functions. In contrast to the parents C4 and (BN)2, the linear triplet (3Π) BCCN is found to be the most stable and the linear−cyclic energy difference is about 28 kcal/mol. In the cyclic structure, isomers with adjacent B and N atoms are more stable, whereas no general trend of atomic combination has been found in the linear isomers. The preferred sequence of atoms in the linear form depends on the cluster size. The nature of bonding and atomization energies of the parent and hybrid molecules are compared and discussed.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

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