Related Experiment Video
Updated: Jun 1, 2026
08:43
Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
Published on: January 19, 2016
Spectroscopic and quantum chemical studies on 4-acryloyl morpholine
V Arjunan1, T Rani, K Santhanalakshmi
1Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. varjunftir@yahoo.com
Summary
This study investigates 4-acryloyl morpholine (4AM) using spectroscopy and quantum chemistry. Results reveal its structural, thermodynamic, and vibrational properties, aiding in understanding the acryloyl group
Area of Science:
- Molecular Spectroscopy
- Quantum Chemistry
- Computational Chemistry
Background:
- Fourier transform infrared (FTIR) and FT-Raman spectroscopy are essential for molecular analysis.
- Quantum chemical calculations provide theoretical insights into molecular properties.
Purpose of the Study:
- To conduct comprehensive spectroscopic investigations on 4-acryloyl morpholine (4AM).
- To determine the energies, structural, thermodynamical, and vibrational characteristics of 4AM using theoretical methods.
- To analyze the influence of the acryloyl group on the morpholine ring's vibrational frequencies.
Main Methods:
- Experimental: FTIR and FT-Raman spectroscopy.
- Theoretical: Ab initio and Density Functional Theory (DFT) calculations (HF, B3LYP, B3PW91 methods with 6-31G(d,p) and 6-311G++(d,p) basis sets).
- Normal coordinate analysis to determine potential energy distribution (PED).
Main Results:
- Optimized geometrical parameters, theoretical wavenumbers, and thermodynamic properties were determined.
- Calculated properties were compared with experimental values for validation.
- The effect of the acryloyl group on the morpholine ring's characteristic frequencies was analyzed.
- Mixing of fundamental modes was discussed using PED.
Conclusions:
- The study provides a detailed spectroscopic and computational characterization of 4-acryloyl morpholine.
- Theoretical calculations successfully predict experimental spectral and structural properties.
- The findings enhance the understanding of molecular interactions and vibrational dynamics in 4AM.
![Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F60786.jpg&w=3840&q=50)
Related Concept Videos
01:26Spectroscopy of Carboxylic Acid Derivatives
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 unsymmetrical carbonyl vibration.
In the...
In the...
01:28IR and UV–Vis Spectroscopy of Carboxylic Acids
In IR spectroscopy of carboxylic acids, the C=O bond shows a characteristic band between 1710 and 1760 cm⁻¹, and the O–H bond exhibits a broad band between 2500 and 3300 cm⁻¹.
However, the stretching absorptions for the C=O bond vary depending on the structure of carboxylic acids. The C=O bond of the free carboxylic acids shows a higher stretching frequency, 1760 cm−1, while H-bonded carboxylic acids (dimers) exhibit stretching absorptions at a lower frequency, 1710 cm−1. The C=O bond of the...
However, the stretching absorptions for the C=O bond vary depending on the structure of carboxylic acids. The C=O bond of the free carboxylic acids shows a higher stretching frequency, 1760 cm−1, while H-bonded carboxylic acids (dimers) exhibit stretching absorptions at a lower frequency, 1710 cm−1. The C=O bond of the...
01:14NMR Spectroscopy of Aromatic Compounds
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. Consider...
02:11Leveling Effect and Non-Aqueous Acid-Base Solutions
This lesson defines the leveling effect in acidic and basic solutions and its role in aqueous and non-aqueous solutions. It is essential to understand the competing nature of various species in a chemical system.
The Leveling Effect of a Solvent
A generic acid (HA) reacts with the generic base (B-) to yield the corresponding conjugate base (A-) and conjugate acid (HB):
The Leveling Effect of a Solvent
A generic acid (HA) reacts with the generic base (B-) to yield the corresponding conjugate base (A-) and conjugate acid (HB):
01:16UV–Vis Spectroscopy: Molecular Electronic Transitions
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 process,...
01:19NMR Spectroscopy Of Amines
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 broad and...