Abstract
Quantum chemical calculations have been performed to investigate the interaction of the neutral H 2B radical with hydrogen cyanide (HCN) and hydrogen iso-cyanide (HNC) at the MP2/aug-cc-pVTZ level. The results show that a weak hydrogen bond and a strong covalent interaction can be formed between the two molecules. In H 2B HCN HCN and H 2B HNC HNC trimers, there is enhancing interplay between the single-electron hydrogen bond and another type of hydrogen bond. Although the covalent interaction in H 2B NCH and H 2B CNH dimers is also enhanced due to presence of the second NCH (CNH) molecule in H 2B NCH NCH and H 2B CNH CNH trimers, there exists a negative cooperativity between the covalent interaction and the hydrogen bond. The complexes have been analyzed with natural bond orbital (NBO) and atoms in molecules (AIM) theories.
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