New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds |
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Authors: | Sadegh Salehzadeh Farahnaz Maleki |
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Affiliation: | Department of Chemistry, Bu‐Ali Sina University, Hamedan, Iran |
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Abstract: | In this work, a new equation consist of A???B, B???C, A???BC, and AB???C interactions is proposed for calculating the total interaction energy of noncyclic ABC triads. New equations are also proposed for calculating the changes in values of A???B and B???C interactions on the formation of triad from the corresponding dyads. The advantages of equations proposed here in comparison with many‐body interaction energy approach are discussed. All proposed equations were tested in F3MLi???NCH???HLH and F3MLi???HLH???HCN (M = C, Si; L = Be, Mg) as well as H3N???XY???HF (X, Y = F, Cl, Br) noncyclic A???B???C triads. The data show that the total cooperativity of triad correlates well with the sum of the changes in values of A???B and B???C interactions calculated through new equations proposed here. © 2016 Wiley Periodicals, Inc. |
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Keywords: | cooperativity many‐body interaction energy noncyclic triad interaction energy stabilization energy noncovalent interaction |
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