title: 1JCHNMR Profile: Identification of Key Structural Features and Functionalities by Visual Observation and Direct Measurement of One-Bond Proton-Carbon Coupling Constants.
abstract: A user-friendly NMR interface for the visual and accurate determination of experimental one-bond proton-carbon coupling constants (1JCH) in small molecules is presented. This intuitive1JCHprofile correlates directly to δ(1H), and1JCHfacilitates the rapid identification and assignment of1H signals belonging to key structural elements and functional groups. Illustrative examples are provided for some target molecules, including terminal alkynes, strained rings, electronegative substituents, or lone-pair-bearing heteronuclei.
authors.affiliation: Servei de Ressonància Magnètica Nuclear, Universitat Autònoma de Barcelona , E-08193 Bellaterra (Barcelona) Catalonia, Spain.
authors.forename: Núria
authors.initials: N
authors.lastname: Marcó
authors.affiliation: Servei de Ressonància Magnètica Nuclear, Universitat Autònoma de Barcelona , E-08193 Bellaterra (Barcelona) Catalonia, Spain.|Departamento de Química, Universidade Federal do Piauí , Teresina, PI 64049-550, Brazil.
authors.forename: Alexandre A
authors.initials: AA
authors.lastname: Souza
authors.affiliation: Servei de Ressonància Magnètica Nuclear, Universitat Autònoma de Barcelona , E-08193 Bellaterra (Barcelona) Catalonia, Spain.
authors.forename: Pau
authors.identifier: 0000-0003-2360-1709
authors.initials: P
authors.lastname: Nolis
authors.affiliation: Mestrelab Research , Santiago de Compostela, E-15706 A Coruña, Spain.
authors.forename: Carlos
authors.initials: C
authors.lastname: Cobas
authors.affiliation: Department of Chemistry, Carnegie Mellon University , Pittsburgh, Pennsylvania 15213, United States.
authors.forename: Roberto R
authors.initials: RR
authors.lastname: Gil
authors.affiliation: Servei de Ressonància Magnètica Nuclear, Universitat Autònoma de Barcelona , E-08193 Bellaterra (Barcelona) Catalonia, Spain.
authors.forename: Teodor
authors.identifier: 0000-0002-1914-2709
authors.initials: T
authors.lastname: Parella