Abstract
A comparative study of the cooperative effects of hydrogen and pnicogen bonding on open-chain clusters of (PH2CN)n=2–7 and (HCN)n=2–7 is performed at the MP2/6-311++G(d,p) level of theory. These effects are studied in terms of geometric and energetic properties, electron density analysis, and 15N chemical shielding parameters of the clusters at the MP2/6-311++G** level. The intermolecular distances observed in the (HCN)n clusters exhibit quite larger bond contractions than those found in the (PH2CN)n clusters. Our results strongly suggest that cooperative effects induced by pnicogen and hydrogen bonds are significant in both linear PH2CN and HCN clusters, respectively. They also provide some evidence that these effects seem to reach a limit for a relatively small number of monomers. The n-dependent variation in the 15N chemical shielding tensor should serve as a useful signature of cooperativity effects in the PH2CN and HCN clusters.
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