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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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Aromatic compounds can be identified or analyzed using proton NMR and carbon‐13 NMR. Typically, aromatic hydrogens or hydrogens directly bonded to the aromatic rings are strongly deshielded by the aromatic ring current. Therefore, they absorb in the range of 6.5–8.0 ppm in proton NMR spectra. For instance, aromatic hydrogens directly bonded to the benzene ring absorb at 7.3 ppm. However, aromatic hydrogens of larger rings absorb farther upfield or downfield than the ideal range.
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Spectroscopy of Carboxylic Acid Derivatives01:26

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Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
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UV–Vis Spectroscopy of Conjugated Systems01:32

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Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
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In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is...
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NMR and Mass Spectroscopy of Carboxylic Acids01:30

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In ¹H NMR spectroscopy, acidic protons (–COOH) of carboxylic acids are highly deshielded and absorb far downfield, at around 9–12 ppm. The chemical shift value depends on the concentration and solvent used.
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Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method.

S Muthu1, A Prabhakaran2

  • 1Department of Physics, Sri Venkateswara College of Engg, Sriperumbudur 602 105, India.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|April 22, 2014
PubMed
Summary
This summary is machine-generated.

This study details the vibrational spectra of tranexamic acid (TA) using experimental and computational methods. DFT calculations accurately predict TA

Keywords:
DFTFT-IRFT-RamanHOMOLUMONBO

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Area of Science:

  • Molecular Spectroscopy
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Tranexamic acid (TA) is a valuable antifibrinolytic agent.
  • Understanding its molecular properties is crucial for pharmaceutical applications.
  • Vibrational spectroscopy provides insights into molecular structure and bonding.

Purpose of the Study:

  • To experimentally and computationally investigate the vibrational spectra of tranexamic acid (TA).
  • To analyze molecular geometry, vibrational frequencies, and bonding characteristics.
  • To explore intramolecular charge transfer and molecular stability.

Main Methods:

  • Solid-phase FT-Raman and FT-IR spectroscopy.
  • Density Functional Theory (DFT) B3LYP calculations with a 6-31G(d,p) basis set.
  • Natural Bond Orbital (NBO) analysis and electrostatic potential mapping.

Main Results:

  • Experimental and scaled theoretical wavenumbers showed excellent agreement.
  • Vibrational assignments were confirmed using Potential Energy Distribution (PED).
  • NBO analysis indicated intramolecular charge transfer (ICT) and molecular stability due to hyperconjugation.

Conclusions:

  • The study successfully characterized the vibrational spectra of tranexamic acid.
  • DFT calculations provide a reliable method for predicting TA's molecular properties.
  • The findings contribute to a deeper understanding of TA's electronic structure and stability.