Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591467 | Journal of Molecular Structure: THEOCHEM | 2005 | 8 Pages |
Abstract
We have designed numerous models of CnP3+ (n=1-8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The CnP3+ (n=1-8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies.
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Authors
M.D. Chen, X.B. Li, L. Dang, H. Liang, Q.E. Zhang, C.T. Au,