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Related Concept Videos

2° Amines to N-Nitrosamines: Reaction with NaNO201:20

2° Amines to N-Nitrosamines: Reaction with NaNO2

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Secondary amines react with nitrous acid to form N-nitrosamines, as depicted in Figure 1. Nitrous acid, a weak and unstable acid, is formed in situ from an aqueous solution of sodium nitrite and strong acids, such as hydrochloric acid or sulfuric acid, in cold conditions. In the presence of an acid, the nitrous acid gets protonated. The subsequent loss of water results in the formation of the electrophile known as nitrosonium ion.
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IR Spectrum01:19

IR Spectrum

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When infrared (IR) radiation passes through a molecule, the bonds stretch or bend by absorbing the radiation. This absorption creates the molecule's absorption spectrum, which is the plot of its percentage transmittance versus wavenumber.
Transmittance is defined as the ratio of the radiant power passing through a sample to that from the radiation's source. Multiplying the transmittance by 100 gives the percent transmittance (%T), which varies between 100% (no absorption) and 0%...
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Physical Properties of Amines01:26

Physical Properties of Amines

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Amines with low molecular weight are usually gaseous at room temperature, while those with high molecular weight are liquid or solids in nature. Usually, low molecular weight amines have a rotten fish-like smell. Diamines typically have a pungent smell. For instance, cadaverine and putrescine, depicted in Figure 1, are two molecules responsible for decaying tissue.
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Spectroscopy of Carboxylic Acid Derivatives01:26

Spectroscopy of Carboxylic Acid Derivatives

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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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NMR Spectroscopy Of Amines01:19

NMR Spectroscopy Of Amines

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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...
10.7K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

1.7K
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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Density function theory (DFT) calculated infrared absorption spectra for nitrosamines.

S Wallace1, S G Lambrakos2, L Massa3

  • 1Lehman College, CUNY, New York, NY 10468, USA.

Water Science and Technology : a Journal of the International Association on Water Pollution Research
|March 8, 2020
PubMed
Summary

Density functional theory (DFT) calculations predict infrared spectra for nitrosamines in water. These computed spectra can aid in detecting nitrosamines in environmental samples by matching spectral signatures.

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Area of Science:

  • Computational chemistry
  • Spectroscopy
  • Environmental science

Background:

  • Nitrosamines are prevalent environmental contaminants.
  • Accurate detection of nitrosamines is crucial for environmental monitoring.
  • Infrared (IR) spectroscopy is a potential method for nitrosamine identification.

Purpose of the Study:

  • To calculate the IR absorption spectra of various nitrosamines in aqueous solutions using DFT.
  • To demonstrate the utility of DFT-calculated spectra for identifying nitrosamines in environmental samples.

Main Methods:

  • Density Functional Theory (DFT) was employed for spectral calculations.
  • The Gaussian software package was used to compute excited states.
  • Simulated IR spectra were generated for nitrosamine molecules in a water continuum.

Main Results:

  • IR absorption spectra were successfully calculated for six different nitrosamine molecules (C2H6N2O, C4H10N2O, C6H14N2O, C4H8N2O, C3H8N2O, and C8H18N2O).
  • The calculated spectra provide detailed information on vibrational excited states.
  • A correlation between computed spectra and potential laboratory measurements was established.

Conclusions:

  • DFT-calculated IR spectra can serve as valuable templates for spectral-feature comparison.
  • This approach offers a viable method for the practical detection of nitrosamines in environmental matrices.
  • The study validates DFT as a tool for identifying spectral signatures of target contaminants.