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

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.

Keywords


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

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