Terahertz spectroscopic investigation of S-(+)-ketamine hydrochloride and vibrational assignment by density
Patrick M Hakey1, Damian G Allis, Matthew R Hudson
1Department of Chemistry, Syracuse University, Syracuse, New York 13244-4100, USA.
Abstract:
The terahertz (THz) spectrum of (S)-(+)-ketamine hydrochloride has been investigated from 10 to 100 cm(-1) (0.3-3.0 THz) at both liquid-nitrogen (78 K) and room (294 K) temperatures. Complete solid-state density functional theory structural analyses and normal-mode analyses are performed using a single hybrid density functional (B3LYP) and three generalized gradient approximation density functionals (BLYP, PBE, PW91). An assignment of the eight features present in the well-resolved cryogenic spectrum is provided based upon solid-state predictions at a PW91/6-31G(d,p) level of theory. The simulations predict that a total of 13 infrared-active vibrational modes contribute to the THz spectrum with 26.4% of the spectral intensity originating from external lattice vibrations.
More Related Videos
10:03Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
Published on: June 27, 2014
08:49Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy
Published on: December 1, 2023
Related Concept Videos
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
NMR Spectroscopy and Mass Spectrometry of Aldehydes and Ketones
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
NMR Spectroscopy: Chemical Shift Overview
For instance, the proton...
