Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds

Hansen, Poul Erik; Jezierska, Aneta; Panek, Jarosław J.; Spanget‐Larsen, Jens

doi:10.1002/9783527814596.ch8

Cited by 5 publications

(1 citation statement)

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“…In the present author's opinion, a "cheap" solution, referring to memory requirements and computational time, such as B3LYP/6-31G(d) [38], can often provide useful results in cases of NMR and IR calculations. An example is the calculation of the often elusive OH stretching frequencies of β-diketones [39,40], but also NMR parameters such as chemical shifts, isotope effects on chemical shifts, and coupling constants can be calculated in a satisfactory way for β-diketones [41]. A higher basis set was used for curcumin derivatives such as 6-311++G(2d,p) [42].…”

Section: Density Functional Calculationsmentioning

confidence: 99%

Structural Studies of β-Diketones and Their Implications on Biological Effects

Hansen

2021

Pharmaceuticals

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The paper briefly summarizes methods to determine the structure of β-diketones with emphasis on NMR methods. Density functional calculations are also briefly treated. Emphasis is on the tautomeric equilibria of β-diketones in relation to biological effects. Relevant physical parameters such as acidity and solubility are treated. A series of biologically active molecules are treated with respect to structure (tautomerism). Characteristic molecules or groups of molecules are usnic acids, tetramic and tetronic acids, o-hydroxydibenzoylmethanes, curcumines, lupulones, and hyperforines.

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Section: Density Functional Calculationsmentioning

confidence: 99%

Structural Studies of β-Diketones and Their Implications on Biological Effects

Hansen

2021

Pharmaceuticals

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A Facile One‐Step Self‐Assembly Strategy for Novel Carbon Dots Supramolecular Crystals with Ultralong Phosphorescence Controlled by NH₄⁺

Zhu,

2024

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A new methodological design is proposed for carbon dots (CDs)‐based crystallization‐induced phosphorescence (CIP) materials via one‐step self‐assembled packaging controlled by NH4+. O‐phenylenediamine (o‐PD) as a nitrogen/carbon source and the ammonium salts as oxidants are used to obtain CDs supramolecular crystals with a well‐defined staircase‐like morphology, pink fluorescence and ultralong green room‐temperature phosphorescence (RTP) (733.56 ms) that is the first highest value for CDs‐based CIP materials using pure nitrogen/carbon source by one‐step packaging. Wherein, NH4+ and o‐PD‐derived oxidative polymers are prerequisites for self‐assembled crystallization so as to receive the ultralong RTP. Density functional theory calculation indicates that NH4+ tends to anchor to the dimer on the surface state of CDs and guides CDs to cross‐arrange in an X‐type stacking mode, leading to the spatially separated frontier orbitals and the through‐space charge transfer (TSCT) excited state in turn. Such a self‐assembled mode contributes to both the small singlet–triplet energy gap (ΔEST) and the fast inter‐system crossing (ISC) process that is directly related to ultralong RTP. This work not only proposes a new strategy to prepare CDs‐based CIP materials in one step but also reveals the potential for the self‐assembled behavior controlled by NH4+.

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Local Structure in Mixtures of Ionic Liquid with Molecular Solvent: Vibration Spectroscopy, NMR and Molecular Dynamics Simulation

Marekha

Koverga

Maity

et al. 2021

Physical Chemistry in Action

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Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds

Cited by 5 publications

References 134 publications

Structural Studies of β-Diketones and Their Implications on Biological Effects

Structural Studies of β-Diketones and Their Implications on Biological Effects

A Facile One‐Step Self‐Assembly Strategy for Novel Carbon Dots Supramolecular Crystals with Ultralong Phosphorescence Controlled by NH₄⁺

Local Structure in Mixtures of Ionic Liquid with Molecular Solvent: Vibration Spectroscopy, NMR and Molecular Dynamics Simulation

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Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds

Cited by 5 publications

References 134 publications

Structural Studies of β-Diketones and Their Implications on Biological Effects

Structural Studies of β-Diketones and Their Implications on Biological Effects

A Facile One‐Step Self‐Assembly Strategy for Novel Carbon Dots Supramolecular Crystals with Ultralong Phosphorescence Controlled by NH4+

Local Structure in Mixtures of Ionic Liquid with Molecular Solvent: Vibration Spectroscopy, NMR and Molecular Dynamics Simulation

Contact Info

Product

Resources

About

A Facile One‐Step Self‐Assembly Strategy for Novel Carbon Dots Supramolecular Crystals with Ultralong Phosphorescence Controlled by NH₄⁺