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Complexes of nitric oxide with water and imidazole

Theoretical Chemistry Accounts volume 134, Article number: 88 (2015) Cite this article

Abstract

NO–Imi–H2O complexes can be used as models to investigate the interactions of histidine with nitric oxide and water in biological systems like myoglobin. We discuss here the water–imidazole, water–nitric oxide dimers and the trimolecular complexes of nitric oxide with water and imidazole from the donor–acceptor point of view using the natural bond orbitals and localized molecular orbital energy decomposition analysis schemes. The comparison between trimolecular and bimolecular complexes shows that in general, the stabilization energies are more sensitive to changes in the interactions of imidazole with water than to changes in the interactions with nitric oxide. The effect of imidazole ring protonation on the geometry and stabilization of the complexes is also investigated. We found that cooperative effects are more relevant in charged complexes and planar structures than in neutral species and nonplanar complexes. The driving forces governing the interactions between open and closed shell systems are also discussed with special emphasis on the role of lone pairs and unpaired electrons.

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Acknowledgments

R.C-O and R.S acknowledge a research fellowship from Universidad Autónoma de Madrid. E.S-G and K.B-R acknowledge Liebig and doctoral stipends, respectively, from the Fonds der Chemischen Industrie, Germany. E.S-G acknowledges the support of the Cluster of Excellence RESOLV (EXC 1069) and the Collaborative Research Center SFB 1093, both funded by the Deutsche Forschungsgemeinschaft. J.M.GV thanks MICINN (Project No. CTQ2010-12932) and AECID (Project No. A1/035856/11). Computer time provided by the Centro de Computación Científica of Universidad Autónoma de Madrid is gratefully acknowledged.

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Authors and Affiliations

  1. Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba

    Marco Martinez Gonzalez & Luis Alberto Montero

  2. Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany

    Kenny Bravo-Rodriguez & Elsa Sanchez-Garcia

  3. Department of Chemistry, King’s College London, Britannia House, 7 Trinity Street, London, SE1 1DB, UK

    Reynier Suardiaz

  4. Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain

    José Manuel Garcia de la Vega

  5. School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London, E1 4NS, UK

    Rachel Crespo-Otero

Authors
  1. Marco Martinez Gonzalez
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  2. Kenny Bravo-Rodriguez
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Correspondence to Rachel Crespo-Otero.

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Supplementary Information Available: Tables of interaction energies, NBO donor–acceptor interactions, LMOEDA analyses (DOCX 859 kb)

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Martinez Gonzalez, M., Bravo-Rodriguez, K., Suardiaz, R. et al. Complexes of nitric oxide with water and imidazole. Theor Chem Acc 134, 88 (2015). https://doi.org/10.1007/s00214-015-1691-x

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  • DOI: https://doi.org/10.1007/s00214-015-1691-x

Keywords

  • Nitric oxide
  • Imidazole
  • Water
  • NBO
  • DFT
  • Energy decomposition analysis
  • Heterodimers
  • Trimers