caa a22 4500 605487405 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00214-015-1691-x doi (NATIONALLICENCE)springer-10.1007/s00214-015-1691-x Complexes of nitric oxide with water and imidazole [Elektronische Daten] [Marco Martinez Gonzalez, Kenny Bravo-Rodriguez, Reynier Suardiaz, José Garcia de la Vega, Luis Montero, Elsa Sanchez-Garcia, Rachel Crespo-Otero] 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. Springer-Verlag Berlin Heidelberg, 2015 Nitric oxide nationallicence Imidazole nationallicence Water nationallicence NBO nationallicence DFT nationallicence Energy decomposition analysis nationallicence Heterodimers nationallicence Trimers nationallicence Martinez Gonzalez Marco Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba aut Bravo-Rodriguez Kenny Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany aut Suardiaz Reynier Department of Chemistry, King's College London, Britannia House, 7 Trinity Street, SE1 1DB, London, UK aut Garcia de la Vega José Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain aut Montero Luis Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba aut Sanchez-Garcia Elsa Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany aut Crespo-Otero Rachel School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, E1 4NS, London, UK aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-12 1432-881X 134:7<1 2015 134 214 https://doi.org/10.1007/s00214-015-1691-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1691-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Martinez Gonzalez Marco Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba aut NATIONALLICENCE 700 1- Bravo-Rodriguez Kenny Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany aut NATIONALLICENCE 700 1- Suardiaz Reynier Department of Chemistry, King's College London, Britannia House, 7 Trinity Street, SE1 1DB, London, UK aut NATIONALLICENCE 700 1- Garcia de la Vega José Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain aut NATIONALLICENCE 700 1- Montero Luis Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400, Havana, Cuba aut NATIONALLICENCE 700 1- Sanchez-Garcia Elsa Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany aut NATIONALLICENCE 700 1- Crespo-Otero Rachel School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, E1 4NS, London, UK aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-12 1432-881X 134:7<1 2015 134 214