Solvent effects on nuclear magnetic resonance 2J(C,Hf) and 1J(C,Hf) spin-spin coupling constantsinacetaldehyde

The known solvent dependence of 1J(Cc,Hf and 2J(C1,Hf) couplings in acetaldehyde is studied from a theoretical viewpoint based on the density functional theory approach where the dielectric solvent effect is taken into account with the polarizable continuum model. The four terms of scalar couplings,...

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Detalles Bibliográficos
Autores principales:	Zaccari, D., Barone, V., Peralta, J.E., Contreras, R.H., Taurian, O.E., Díez, E., Esteban, A.
Formato:	JOUR
Materias:	Density functional theory Natural J coupling Solvent effect Spin-spin couplings acetaldehyde benzaldehyde dimethyl sulfoxide salicylaldehyde article complex formation density functional theory dielectric constant electron spin resonance hydrogen bond molecular interaction nuclear magnetic resonance solvation solvent effect
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_14220067_v4_n3_p93_Zaccari
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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