TAILIEUCHUNG - Interactions of formaldehyde and its substituted derivatives with HCN: Structure, stability and interaction
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 to . 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. | Vietnam Journal of Chemistry, International Edition, 54(4): 448-453, 2016 DOI: 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* Department of Chemistry and Laboratory of Computational Chemistry and Modelling, Quy Nhon University Received 10 May 2016; Accepted for publication 12 August 2016 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 to . 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. 1. INTRODUCTION The hydrogen bonds of C-H∙∙∙O and C-H∙∙∙N types play a crucial role in the supramolecular structures for life, such as DNA, RNA, protein [1] The investigation into factors affecting the formation and the origin of hydrogen bonds as well as their stability in these structures is urgent [2-4]. The HCN is one of the important model molecules in the theoretical studies, especially in the complexes of transitional metals or metal ions [5-8]. As the previous investigation, the stable complexes of interaction between HCN and .
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