ArticleMolecules (Basel, Switzerland)2021
NH Stretching Frequencies of Intramolecularly Hydrogen-Bonded Systems: An Experimental and Theoretical Study.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
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- Heteroaromatic Pyrazole-Based Carbohydrazones: Structure-Dependent Redox Activity, DNA-Associated Spectroscopic Behavior, and Multifunctional Biological Properties.Molecules (Basel, Switzerland) · 2026Article
- β-Cyclodextrin-functionalized green-emissive carbon dots for supramolecular recognition and smartphone detection of major Alternaria mycotoxins in tomato paste.Mikrochimica acta · 2026Article
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- Tailoring Self-Assembled Peptide Hydrogels with Antimicrobial or Cell Adhesive Properties for Tissue Engineering.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Multivariate Covalent Organic Frameworks for High-Performance Ammonia Nitrogen Separation: Structure-Property-Function Relationships.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
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- Biosynthesis of Polyhydroalkanoates Doped with Silver Nanoparticles UsingInternational journal of molecular sciences · 2024Article
- In silico evaluation of a new compound incorporating 4(3H)-quinazolinone and sulfonamide as a potential inhibitor of a human carbonic anhydrase.BMC chemistry · 2024Article
- Recruitment of hexahydroquinoline as anticancer scaffold targeting inhibition of wild and mutants EGFR (EGFRJournal of enzyme inhibition and medicinal chemistry · 2023Article
- Photo-Induced Active Lewis Acid-Base Pairs in a Metal-Organic Framework for HJournal of the American Chemical Society · 2023Article
- NMR and IR Investigations of Strong Intramolecular Hydrogen Bonds.Molecules (Basel, Switzerland) · 2017Review
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4 authors.
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Abstract
The vibrational NH stretching transitions in secondary amines with intramolecular NH···O hydrogen bonds were investigated by experimental and theoretical methods, considering a large number of compounds and covering a wide range of stretching wavenumbers. The assignment of the NH stretching transitions in the experimental IR spectra was, in several instances, supported by measurement of the corresponding ND wavenumbers and by correlation with the observed NH proton chemical shifts. The observed wavenumbers were correlated with theoretical wavenumbers predicted with B3LYP density functional theory, using the basis sets 6-311++G(d,p) and 6-31G(d) and considering the harmonic as well as the anharmonic VPT2 approximation. Excellent correlations were established between observed wavenumbers and calculated harmonic values. However, the correlations were non-linear, in contrast to the results of previous investigations of the corresponding OH···O systems. The anharmonic VPT2 wavenumbers were found to be linearly related to the corresponding harmonic values. The results provide correlation equations for the prediction of NH stretching bands on the basis of standard B3LYP/6-311++G(d,p) and B3LYP/6-31G(d) harmonic analyses, with standard deviations close to 38 cm
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