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The solvent and substituent effects on bond dissociation energies of NO-donor molecules containing the N-NO bond

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Abstract

Quantum chemical calculations are used to estimate the equilibrium N-NO bond dissociation energies (BDEs) for 15 NO-donor molecules in acetonitrile. These compounds are studied by employing the hybrid density functional theory (B3LYP, B3PW91, B3P86) methods together with 6-31G** basis set. The basis set superposition error (BSSE) and zero-point vibrational energy (ZPVE) are considered. The results are compared with the available experimental results. It is demonstrated that B3LYP/6-31G** is accurate to compute the reliable BDEs for the NO-donor molecules. The solvent effects on the N-NO BDEs are analysed and the result shows that the N-NO BDEs in a vacuum computed by B3P86/6-31G** method are the closest to the computed values in acetontrile and the average solvent effect is 0.78 kcal/mol. Subsequently, the substituent effects on the N-NO BDEs are further analysed and it is found that electron donating group stabilizes the radical and as a result BDE decreases; whereas electron withdrawing group stabilizes the ground state of the molecule and thus increases the BDE.

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Authors and Affiliations

  1. College of Physics and Engineering, Henan University of Science and Technology, Luoyang, 471003, China

    Xiao-Hong Li

  2. Department of Physics and Chemistry, Henan polytechnic University, Jiaozuo, 454000, China

    Wei-Bin Li

  3. College of Physics and Information Engineering, Henan Normal University, Xinxiang, 453007, China

    Xian-Zhou Zhang

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  1. Xiao-Hong Li
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  2. Wei-Bin Li
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  3. Xian-Zhou Zhang
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Correspondence to Xiao-Hong Li.

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Li, XH., Li, WB. & Zhang, XZ. The solvent and substituent effects on bond dissociation energies of NO-donor molecules containing the N-NO bond. J Chem Sci 122, 521–527 (2010). https://doi.org/10.1007/s12039-010-0086-8

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  • DOI: https://doi.org/10.1007/s12039-010-0086-8

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