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  Complexes of nitric oxide with water and imidazole

Martinez Gonzalez, M., Bravo-Rodriguez, K., Suardiaz, R., Garcia de la Vega, J. M., Montero, L. A., Sanchez-Garcia, E., et al. (2015). Complexes of nitric oxide with water and imidazole. Theoretical Chemistry Accounts, 134: 88, pp. 88/1-88/12. doi:10.1007/s00214-015-1691-x.

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 Creators:
Martinez Gonzalez, Marco1, Author
Bravo-Rodriguez, Kenny2, Author              
Suardiaz, Reynier3, Author
Garcia de la Vega, José Manuel4, Author
Montero, Luis Alberto1, Author
Sanchez-Garcia, Elsa2, Author              
Crespo-Otero, Rachel5, Author
Affiliations:
1Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400 Havana, Cuba, ou_persistent22              
2Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1950289              
3Department of Chemistry, King’s College London, Britannia House, 7 Trinity Street, London SE1 1DB, UK, 7 Trinity Street, London SE1 1DB, UK, ou_persistent22              
4Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, Spain, ou_persistent22              
5School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, UK, ou_persistent22              

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Free keywords: Nitric oxide · Imidazole · Water · NBO · DFT · Energy decomposition analysis · Heterodimers · Trimers
 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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Language(s): eng - English
 Dates: 2015-03-312015-06-222015-07-042015-07-01
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/s00214-015-1691-x
 Degree: -

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Title: Theoretical Chemistry Accounts
  Other : Theor. Chem. Acc.
Source Genre: Journal
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Publ. Info: Heidelberg : Springer-Verlag
Pages: - Volume / Issue: 134 Sequence Number: 88 Start / End Page: 88/1 - 88/12 Identifier: ISSN: 1432-881X
CoNE: https://pure.mpg.de/cone/journals/resource/954925623262