Hydrogen and covalent bonding in H2B-HX and H2B-XH (X = CN and NC) dimers and cooperative effect in H2B-HX-HX and H2B-XH-XH trimers

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 29 September 2011 Wenjun Wang, Qingzhong Li Quantum chemical calculations have been performed to investigate the interaction of the neutral H2B 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 H2B-HCN-HCN and H2B-HNC-HNC trimers, there is enhancing interplay between the single-electron hydrogen bond and another type of hydrogen bond

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 29 September 2011 Wenjun Wang, Qingzhong Li Quantum chemical calculations have been performed to investigate the interaction of the neutral H2B 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 H2B-HCN-HCN and H2B-HNC-HNC trimers, there is enhancing interplay between the single-electron hydrogen bond and another type of hydrogen bond

See original article:
Hydrogen and covalent bonding in H2B-HX and H2B-XH (X = CN and NC) dimers and cooperative effect in H2B-HX-HX and H2B-XH-XH trimers

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