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Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shieldings for the intramolecular hydrogen-bonded systems of σ-hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. The effect of...

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Detalles Bibliográficos
Autores principales:	Udagawa, Taro, Ishimoto, Takayoshi, Tachikawa, Masanori
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2013
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269809/ https://www.ncbi.nlm.nih.gov/pubmed/23652990 http://dx.doi.org/10.3390/molecules18055209

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