Interactions of formaldehyde and its substituted derivatives with HCN: Structure, stability and interaction

Nguyen Ngoc Tri, Pham Thi Minh Tam, Nguyen Thi Hong Man, Ho Quoc Dai, Nguyen Phi Hung, Nguyen Tien Trung
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Authors

  • Nguyen Ngoc Tri
  • Pham Thi Minh Tam
  • Nguyen Thi Hong Man
  • Ho Quoc Dai
  • Nguyen Phi Hung
  • Nguyen Tien Trung

DOI:

https://doi.org/10.15625/0866-7144.2016-00345

Keywords:

Hydrogen bond, interaction energy, RCHO, HCN, QTAIM, SAPT

Abstract

Twelve stable structures of the interactions of HCN with RCHO (R = H, F, Cl, Br, NH2, CH3) are located on the potential energy surface at the MP2/aug-cc-pVDZ level. Interaction energies including both ZPE and BSSE corrections range from -5.80 to -21.07 kJ.mol-1. The result of SAPT analysis shows that the electrostatic component has mainly contributed to the stability of the complexes. It is remarkable that the most stable complex of HCHO∙∙∙HCN is P1-Hb which has not been reported in the literature. The red-shifting hydrogen bonds of the C-H∙∙∙O and N-H∙∙∙N types are observed in the P1-Hb, P1-CH3, P1-NH2 and P2-NH2 complexes. On the other hand, the C-H∙∙∙N(O) blue-shifting hydrogen bonds are observed in the rest of complexes. The contraction of C-H bond and the blue shift of its stretching vibrational frequency are inversely proportional with its polarity in the isolated monomer.

Keywords. Hydrogen bond, interaction energy, RCHO, HCN, QTAIM, SAPT.

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Published

25-08-2016

How to Cite

Tri, N. N., Minh Tam, P. T., Hong Man, N. T., Dai, H. Q., Hung, N. P., & Trung, N. T. (2016). Interactions of formaldehyde and its substituted derivatives with HCN: Structure, stability and interaction. Vietnam Journal of Chemistry, 54(4), 448. https://doi.org/10.15625/0866-7144.2016-00345

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Articles