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1 J (C,H) Couplings to the Individual Protons in a Methyl Group: Evidence of the Methyl Protons' Engagement in Hydrogen Bonds
Author(s) -
Ratajczyk Tomasz,
Czerski Igor,
KamienskaTrela Krystyna,
Szymanski Slawomir,
Wojcik Jacek
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200461383
Subject(s) - hydrogen bond , methyl group , chemistry , halogen , hydrogen , crystallography , proton , group (periodic table) , computational chemistry , atomic physics , physics , molecule , organic chemistry , nuclear physics , alkyl
Bonding out of the blue : Strong evidence of the occurrence of specific hydrogen bonds, the so called blue‐shifting hydrogen bonds, between hydrogen atoms of CH 3 in 9‐methyltriptycenes and halogen substituents in the peri position (see scheme) comes from low‐temperature 1 H NMR measurements that yield the 1 J (C,H) values for the individual CH 3 protons, as well as from natural bond orbital analysis and DFT calculations of the geometries and J couplings.