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Hydrogen-bonded clusters of hydroperoxyl radical with ammonia: a theoretical study

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Abstract

Ab initio calculations at MP2/6-311++G(d,p) computational level were used to analyze the interaction between a molecule of the hydroperoxyl radical with 1 up to 4 molecules of ammonia. Three minima were found for 1:2 and 1:4 complexes of HOO and NH3. Two complexes were located as minima on the potential energy surface of 1:3 complexes. Red shifts of the OH stretching frequency upon complex formation in the range between 560 and 1,116 cm−1 are predicted. Cooperative effect in terms of stabilization energy is calculated for the studied clusters. The cooperative effect is increased with the increasing size of studied clusters. The Quantum Theory Atoms in Molecules (QTAIM) theory was also applied to explain the nature of the complexes.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran

    Mohammad Solimannejad, Farshideh Hasanvand Jamshidi & Saeid Amani

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  1. Mohammad Solimannejad
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  2. Farshideh Hasanvand Jamshidi
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  3. Saeid Amani
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Correspondence to Mohammad Solimannejad.

Electronic supplementary material

Below is the link to the electronic supplementary material. Supplementary data Optimized structures and molecular graph of all studied complexes at MP2/6-311++G(d,p) level

Supplementary material 1 (DOC 13270 kb)

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Solimannejad, M., Jamshidi, F.H. & Amani, S. Hydrogen-bonded clusters of hydroperoxyl radical with ammonia: a theoretical study. Struct Chem 22, 193–199 (2011). https://doi.org/10.1007/s11224-010-9692-9

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  • DOI: https://doi.org/10.1007/s11224-010-9692-9

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