Complexes of nitric oxide with water and imidazole
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1691-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1691-x | ||
| 245 | 0 | 0 | |a Complexes of nitric oxide with water and imidazole |h [Elektronische Daten] |c [Marco Martinez Gonzalez, Kenny Bravo-Rodriguez, Reynier Suardiaz, José Garcia de la Vega, Luis Montero, Elsa Sanchez-Garcia, Rachel Crespo-Otero] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Nitric oxide |2 nationallicence | |
| 690 | 7 | |a Imidazole |2 nationallicence | |
| 690 | 7 | |a Water |2 nationallicence | |
| 690 | 7 | |a NBO |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a Energy decomposition analysis |2 nationallicence | |
| 690 | 7 | |a Heterodimers |2 nationallicence | |
| 690 | 7 | |a Trimers |2 nationallicence | |
| 700 | 1 | |a Martinez Gonzalez |D Marco |u Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba |4 aut | |
| 700 | 1 | |a Bravo-Rodriguez |D Kenny |u Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany |4 aut | |
| 700 | 1 | |a Suardiaz |D Reynier |u Department of Chemistry, King's College London, Britannia House, 7 Trinity Street, SE1 1DB, London, UK |4 aut | |
| 700 | 1 | |a Garcia de la Vega |D José |u Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain |4 aut | |
| 700 | 1 | |a Montero |D Luis |u Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba |4 aut | |
| 700 | 1 | |a Sanchez-Garcia |D Elsa |u Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany |4 aut | |
| 700 | 1 | |a Crespo-Otero |D Rachel |u School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, E1 4NS, London, UK |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-12 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1691-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1691-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Martinez Gonzalez |D Marco |u Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bravo-Rodriguez |D Kenny |u Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Suardiaz |D Reynier |u Department of Chemistry, King's College London, Britannia House, 7 Trinity Street, SE1 1DB, London, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Garcia de la Vega |D José |u Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Montero |D Luis |u Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sanchez-Garcia |D Elsa |u Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Crespo-Otero |D Rachel |u School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, E1 4NS, London, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-12 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | ||