| dc.description.abstract | Nitric oxide (NO) and N‒O bond bearing species have garnered significant attention due to
their fundamental importance in diverse fields such as biology, medicine, environmental
science, and chemistry. These compounds exhibit intermolecular NO∙∙∙H hydrogen bonding
interactions, which play a pivotal role in modulating various physicochemical properties,
reaction pathways, kinetics, and many other practical applications. Our research aims to
quantitatively analyze NO∙∙∙H interactions exhibited by NO, nitroxyl (HNO), nitrous acid
(HONO), nitroxides, and metal nitrosyls in different chemical environments using various
quantum chemically derived descriptors within the framework of electronic structure
methods. We have conducted a comparative analysis of environmentally and biologically
relevant NO∙∙∙H interactions within microhydrated networks of NO, HNO, and HONO,
yielding valuable insights into the kinetics and mechanisms of water-mediated reactions
involving these compounds. Additionally, we performed an extensive and quantitative
theoretical assessment of NO∙∙∙H bonding in nitroxide radicals, potentially contributing to the
development of stable nitroxides with improved properties. Furthermore, we have also
investigated the activation of NO radicals through interaction with Brønsted acid site in
metal-loaded zeolites (ZSM-5), with the obtained results potentially applicable to catalytic
NO decomposition reactions catalyzed by metal-loaded zeolites. | en_US |
