Publication: CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H+) at 453 nm
| dc.contributor.author | Soto, Juan | |
| dc.contributor.author | Peláez, Daniel | |
| dc.contributor.author | Algarra González, Manuel | |
| dc.contributor.department | Ciencias | es_ES |
| dc.contributor.department | Zientziak | eu |
| dc.contributor.department | Institute for Advanced Materials and Mathematics - INAMAT2 | en |
| dc.date.accessioned | 2023-09-04T11:50:04Z | |
| dc.date.available | 2023-09-04T11:50:04Z | |
| dc.date.issued | 2023 | |
| dc.date.updated | 2023-09-04T11:39:35Z | |
| dc.description.abstract | In this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the dialkylnitrosamine compound absorbs in the visible region at 453 nm, that is, N-nitrosoammonium ion [(CH3)2NH-NO]+ . This species is also the only one whose first singlet excited state is dissociative to directly yield the aminium radical cation [(CH3)2NHN⋅] + and nitric oxide. In addition, we have studied the intramolecular proton migration reaction {[(CH3)2N–NOH] + → [(CH3)2NH–NO]+ } both in the ground and excited state (ESIPT/GSIPT); our results indicate that this process is not accessible neither in the ground nor in the first excited state. Furthermore, as a first approximation, MP2/HF calculations on the nitrosamine–acid complex indicate that in acidic solutions of aprotic solvents, only [(CH3)2NH–NO]+ is formed. | en |
| dc.description.sponsorship | This work was supported by the Spanish Ministry of Science and Innovation (Grant No. MCIN/AEI/10.13039/501100011033) through Project No. PID2021-122613OB-I00. | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.citation | Soto, J., Peláez, D., & Algarra, M. (2023). CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (Ndma-h+) at 453 nm. The Journal of Chemical Physics, 158(20), 204301. https://doi.org/10.1063/5.0147631. | en |
| dc.identifier.doi | 10.1063/5.0147631 | |
| dc.identifier.issn | 0021-9606 | |
| dc.identifier.uri | https://academica-e.unavarra.es/handle/2454/46213 | |
| dc.language.iso | eng | en |
| dc.publisher | American Institute of Physics | en |
| dc.relation.ispartof | Journal of Chemical Physics, 158, 204301 (2023) | en |
| dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122613OB-I00 | en |
| dc.relation.publisherversion | https://doi.org/10.1063/5.0147631 | |
| dc.rights | © 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license. | en |
| dc.rights.accessRights | Acceso abierto / Sarbide irekia | es |
| dc.rights.accessRights | info:eu-repo/semantics/openAccess | en |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Protonated N-nitrosodimethylamine (NDMA-H+) | en |
| dc.subject | CASPT2 method | en |
| dc.subject | N-nitrosoammonium ion | en |
| dc.subject | Intramolecular proton migration reaction | en |
| dc.title | CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H+) at 453 nm | en |
| dc.type | Artículo / Artikulua | es |
| dc.type | info:eu-repo/semantics/article | en |
| dc.type.version | Versión aceptada / Onetsi den bertsioa | es |
| dc.type.version | info:eu-repo/semantics/acceptedVersion | en |
| dspace.entity.type | Publication | |
| relation.isAuthorOfPublication | ac68d8d5-2b22-478e-878b-bb0893409ddf | |
| relation.isAuthorOfPublication.latestForDiscovery | ac68d8d5-2b22-478e-878b-bb0893409ddf |