Title

Structure, Stability and Bonding of (BC2N)n, n=2,3: An Ab Initio Study

Document Type

Article

Journal/Book Title

Journal of Medicinal Chemistry

Publication Date

12-2000

Publisher

American Chemical Society

Volume

556

Issue

1-3

First Page

275

Last Page

281

DOI

10.1016/S0022-2860(00)00644-X

Abstract

The dimer and trimer of BC2N are studied at the HF and MPn levels using 3-21G, 6-31G and 6-31+G basis sets. It is found that stability is enhanced by maintaining –BN– units together in the cyclic form. Both molecules have cyclic ground state structures with cumulenic-type equal bond lengths in the –BNBN– and polyacetylenic –CCCC– fragments. The linear–cyclic energy difference increases with the size of the cluster. Electron correlation substantially favors the cyclic structures over the linear forms. No general trend of atomic combination has been found in the linear isomers. Diffuse functions have negligible effects on the relative energies and geometries of the dimers.

Comments

http://www.sciencedirect.com/science/article/pii/S002228600000644X

Publisher PDF is available for download through the link above.

Published by Journal of Molecular Structure in American Chemical Society.

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