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Related Concept Videos

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

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Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
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IR Spectroscopy: Molecular Vibration Overview01:24

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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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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Molecular Spectroscopy: Absorption and Emission01:14

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Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
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Asymmetric Dimethylarginine Vibrational Spectroscopy Spectra and Density Functional Theory Model.

Luis Pablo Canul-Solis1, Ma Del Carmen Rodríguez-Aranda1,2, Emmanuel Rivera-Pérez1,2,3

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NG, NG-dimethylarginine (ADMA) is linked to endothelial dysfunction and disease. Spectroscopic analysis provides a detailed molecular profile of ADMA, supporting its use as a clinical diagnostic biomarker.

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Area of Science:

  • Molecular Spectroscopy
  • Biochemistry
  • Computational Chemistry

Background:

  • NG, NG-dimethylarginine (ADMA) inhibits nitric oxide synthase (NOS), reducing nitric oxide (NO) bioavailability.
  • Endothelial dysfunction due to low NO is implicated in cardiovascular disease, renal failure, and diabetes.
  • Altered ADMA levels are significant predictors of cardiovascular events and mortality.

Purpose of the Study:

  • To investigate the molecular characteristics of ADMA.
  • To establish a comprehensive spectroscopic reference for ADMA.
  • To explore ADMA's potential as a clinical diagnostic biomarker.

Main Methods:

  • Combined experimental Raman and Fourier Transform Infrared (FT-IR) spectroscopy.
  • Computational simulations using GaussView 5.0.8 and Gaussian 09 software suite.
  • Density Functional Theory (DFT) calculations for spectral simulation and analysis.

Main Results:

  • Experimental and simulated Raman and FT-IR spectra were acquired and compared.
  • Precise vibrational band assignments for ADMA were achieved.
  • Key molecular vibrational modes providing insights into ADMA's structure and vibrations were identified.

Conclusions:

  • A comprehensive spectroscopic reference for ADMA was established.
  • The findings support the potential application of ADMA as a biomarker in clinical diagnostics.
  • Detailed molecular insights were gained through combined spectroscopic and computational methods.