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• W2007289931 abstract "Imidazole rings are involved in acid/base chemistry, catalysis, H-bonding, and metal complexation throughout biochemistry; these rings are frequently targets for anticancer drugs and carcinogens. However, interpreting the changes in 13C NMR shifts of these rings is often difficult. We explore the use of high-resolution one-bond 1H−13C coupling constants (1JCH) for the identification of electronic changes within imidazole rings of samples containing 13C in natural abundance. The reverse detection method used, called J-coupled heteronuclear multiple quantum coherence (JHMQC) spectroscopy, employs a modified HMQC pulse sequence. The method was evaluated with B12 models of the type Me3BzmCo(DH)2(R or X), where Me3Bzm = 1,5,6-trimethylbenzimidazole and DH = the monoanion of dimethylglyoxime. 1JCH values of Me3BzmCo(DH)2CH3 obtained from both JHMQC and standard coupled 1D 13C NMR spectra led to similar values, but the JHMQC method gave better resolution and much higher signal-to-noise ratios. The 1JCH values for the endocyclic carbons and the N-methyl group of the Me3Bzm in five models fell between those of the free and protonated Me3Bzm ligands. Thus, donation of electron density from Me3Bzm to the Co center typically increases 1JCH values with respect to the free ligand. Values of 1JCH for several 13C NMR signals correlated with both EP, a reported measure of electron-donating ability of R or X, and Co−N bond lengths from X-ray structures. For the assessment of electronic properties of the metal center, the 1JCH values appear to be more reliable parameters than the traditionally used 13C shifts, especially for C's close to the metal. Moreover, 1JCH values for the 13C signals for Co−13C were observed in several models; the 13C signals for these carbons attached to the quadrupolar cobalt are too broad for 1JCH determination by the traditional 1D method. The JHMQC method developed here is thus very versatile and can provide information on any type of molecule showing resolved CH signals." @default.
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• W2007289931 date "1998-03-01" @default.
• W2007289931 modified "2023-09-24" @default.
• W2007289931 title "NMR Coupling versus NMR Chemical Shift Information in Metallobiochemistry. High-Resolution One-Bond ¹H−¹³C Coupling Constants Obtained by a Sensitive Reverse Detection Method" @default.
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• W2007289931 doi "https://doi.org/10.1021/ic971299y" @default.
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• W2007289931 hasPublicationYear "1998" @default.
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