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dc.contributor.author
Chaudhuri, Puspitapallab  
dc.contributor.author
Canuto, Sylvio  
dc.contributor.author
Provasi, Patricio Federico  
dc.date.available
2019-10-21T18:11:46Z  
dc.date.issued
2018-08  
dc.identifier.citation
Chaudhuri, Puspitapallab; Canuto, Sylvio; Provasi, Patricio Federico; NMR spin–spin coupling constants in hydrogen-bonded glycine clusters; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 118; 15; 8-2018; 1-14  
dc.identifier.issn
0020-7608  
dc.identifier.uri
http://hdl.handle.net/11336/86674  
dc.description.abstract
The influence of the hydrogen bond formation on the NMR spin–spin coupling constants (SSCC), including the Fermi contact (FC), the diamagnetic spin-orbit, the paramagnetic spin-orbit, and the spin dipole term, has been investigated systematically for the homogeneous glycine cluster, in gas phase, containing up to three monomers. The one-bond and two-bond SSCCs for several intramolecular (through covalent bond) and intermolecular (across the hydrogen-bond) atomic pairs are calculated employing the density functional theory with B3LYP and KT3 functionals and different types of extended basis sets. The ab initio SOPPA(CCSD) is used as benchmark for the SSCCs of the glycine monomer. The hydrogen bonding is found to cause significant variations in the one-bond SSCCs, mostly due to contribution from electronic interactions. However, the nature of variation depends on the type of oxygen atom (proton-acceptor or proton-donor) present in the interaction. Two-bond intermolecular coupling constants vary more than the corresponding one-bond constants when the size of the cluster increases. Among the four Ramsey terms that constitute the total SSCC, the FC term is the most dominant contributor followed by the paramagnetic spin-orbit term in all one-bond interaction.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
John Wiley & Sons Inc  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc/2.5/ar/  
dc.subject
DFT  
dc.subject
GLYCINE  
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HYDROGEN BOND  
dc.subject
SOPPA (CCSD)  
dc.subject
SPIN–SPIN COUPLING CONSTANT  
dc.subject.classification
Física Atómica, Molecular y Química  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
NMR spin–spin coupling constants in hydrogen-bonded glycine clusters  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-10-18T15:46:29Z  
dc.identifier.eissn
0020-7608  
dc.journal.volume
118  
dc.journal.number
15  
dc.journal.pagination
1-14  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Chaudhuri, Puspitapallab. Universidade de Sao Paulo; Brasil  
dc.description.fil
Fil: Canuto, Sylvio. Universidade de Sao Paulo; Brasil  
dc.description.fil
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina  
dc.journal.title
International Journal of Quantum Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.25608  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25608