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Adrenergic Agonists: Chemistry and Structure-Activity Relationship01:16

Adrenergic Agonists: Chemistry and Structure-Activity Relationship

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Adrenergic agonists' structure-activity relationship (SAR) determines their selectivity and efficacy. These agonists comprise a phenylethylamine moiety with an aromatic ring and an ethylamine side chain.
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of...
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The basicity of aromatic amines is much weaker than that of aliphatic amines due to the involvement of the lone pair of electrons over the N atom in resonance with the aryl rings. Generally, the electron-donating ability of any substituents on the aryl ring of aromatic amines increases the basicity of the amine by increasing electron density, and hence the availability of lone pair on the nitrogen. On the other hand, electron-withdrawing functional groups on the aryl ring of amines decrease the...
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π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

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In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as...
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ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH301:11

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All ortho–para directors, excluding halogens, are activating groups. These groups donate electrons to the ring, making the ring carbons electron-rich. Consequently, the reactivity of the aromatic ring towards electrophilic substitution increases. For instance, the nitration of anisole is about 10,000 times faster than the nitration of benzene. The electron-donating effect of the methoxy group in anisole activates the ortho and para positions on the ring and stabilizes the corresponding...
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The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’ carbon–carbon bond (154 pm). These aspects are...
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The nitration of benzene is an example of an electrophilic aromatic substitution reaction. It involves the formation of a very powerful electrophile, the nitronium ion, which is linear in shape. The reaction occurs through the interaction of two strong acids, sulfuric and nitric acid.
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Non-covalent interactions between epinephrine and nitroaromatic compounds: A DFT study.

Prasanta Bandyopadhyay1, Animesh Karmakar1, Jyotirmoy Deb2

  • 1Department of Chemistry, Visva-Bharati University, Santiniketan 731235, West Bengal, India.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|December 3, 2019
PubMed
Summary
This summary is machine-generated.

This study explores hydrogen bonding and pi-pi stacking between epinephrine and nitro-compounds using density functional theory (DFT). Solvent weakens these interactions, impacting electronic properties.

Keywords:
Chemical reactivity parametersDensity functional theory (DFT)EpinephrineHydrogen bondingNatural bond orbital (NBO)Non-covalent interaction (NCI)

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Area of Science:

  • Computational chemistry
  • Molecular interactions

Background:

  • Epinephrine and nitro-aromatic compounds are relevant in various chemical and biological systems.
  • Understanding non-covalent interactions is crucial for molecular recognition and material design.

Purpose of the Study:

  • To investigate hydrogen bonding and pi-pi stacking between epinephrine and nitro-aromatic compounds.
  • To assess the influence of gas phase versus methanol solvent on these interactions.
  • To analyze the electronic and spectral properties of the studied complexes.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Utilized theoretical IR spectra, Natural Bond Orbital (NBO) analysis, Non-Covalent Interaction (NCI) analysis, and chemical reactivity descriptors.
  • Time-Dependent Density Functional Theory (TD-DFT) for electronic transitions.

Main Results:

  • The ωB97XD functional effectively describes hydrogen bonding and pi-pi stacking.
  • Solvent incorporation (methanol) weakens both hydrogen bonding and pi-pi stacking interactions.
  • Detailed electronic transitions and probabilities were analyzed for the complexes.

Conclusions:

  • DFT provides valuable insights into non-covalent interactions between epinephrine and nitro-aromatics.
  • Solvent effects significantly modulate the strength of these molecular interactions.
  • The study elucidates the electronic behavior of these complexes, relevant for further applications.