Harmonic analysis of vibrations of morpholine-4-ylmethylthiourea: a DFT, midinfrared and Raman spectral study
M Ramalingam1, M Jaccob, J Swaminathan
1Department of Chemistry, Rajah Serfoji Government College (Autonomus), Thanjavur 613005, India. km_ramalingam@yahoo.co.in
Abstract:
The FTIR and FT-Raman spectra of morpholine-4-ylmethylthiourea (MMTU) were recorded in the region of mid-IR (400-4,000 cm(-1)). Initial geometry generated from the standard geometrical parameters was relaxed without any constraint on the potential energy surface at MP2 and DFT levels adopting the standard 6-31++G and 6-311+G basis set. With the help of two specific scaling procedures the computed harmonic frequencies have been compared with the observed vibrational wave numbers of FTIR and FT-Raman spectra and assigned to different normal modes of the molecule. Most of the vibrational modes have wave numbers in the expected range. The appropriate theoretical spectrograms of the IR spectra of MMTU have been also constructed.
More Related Videos
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
08:49Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy
Published on: December 1, 2023
Related Concept Videos
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
IR Frequency Region: X–H Stretching
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
Spectroscopy of Carboxylic Acid Derivatives
In the...
