Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug

Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug

Molecular electronic structure, IR, UV, and NMR spectra of the most popular cathinone, known as mephedrone or 4-methylmethcathinone (4-MMC), is studied thoroughly by quantum chemical calculation in terms of the density functional theory (DFT). Geometry optimization of 4-MMC and its hydrochloride com...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular modeling Vol. 27; no. 1; p. 3
Main Authors: Minaeva, Valentina, Minaev, Boris, Panchenko, Alexander, Pasychnik, Vyacheslav
Format: Journal Article
Language:English
Published: Berlin/Heidelberg Springer Berlin Heidelberg 2021
Springer Nature B.V
Subjects:
Absorption spectra
Characterization and Evaluation of Materials
Charge transfer
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Density functional theory
Electronic structure
Infrared spectroscopy
Isomers
Mathematical analysis
Molecular Medicine
Molecular structure
NMR
Nuclear magnetic resonance
Optimization
Original Paper
Quantum chemistry
Raman spectra
Theoretical and Computational Chemistry
DFT calculation
Magnetic shielding tensors
4-methylmethcathinone hydrochloride
B3LYP
Force field
IR
Raman
UV and NMR spectra
4-methylmethcathinone
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Molecular electronic structure, IR, UV, and NMR spectra of the most popular cathinone, known as mephedrone or 4-methylmethcathinone (4-MMC), is studied thoroughly by quantum chemical calculation in terms of the density functional theory (DFT). Geometry optimization of 4-MMC and its hydrochloride complex is performed with the B3LYP functional, and all vibrational frequencies are analyzed in all details. On this background, the IR and Raman spectra are interpreted. The importance of low-frequency terahertz and Raman spectra is stressed for distinguishing of various MMC isomers. The UV spectrum is calculated by time-dependent DFT method which allows complete interpretation of intense absorption bands at 270 and 210 nm as combinations of various ππ*, nπ*, and charge transfer excitations in amino-phenyl moieties. Very informative analysis of UV absorption and NMR spectra provides useful details on the structure-activity relationship for mephedrone molecule.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-020-04658-0