Hirshfeld and AIM Analysis of the Methylone Hydrochloride Crystal Structure and Its Impact on the IR Spectrum Combined with DFT Study

Hirshfeld and AIM Analysis of the Methylone Hydrochloride Crystal Structure and Its Impact on the IR Spectrum Combined with DFT Study

Herein, the Hirshfeld surfaces analysis of the crystalline methylone hydrochloride was performed in order to analyze NH⋯Cl, CH⋯Cl, and CH⋯O intermolecular interactions and study the formation of the NН<sub>2</sub><sup>+</sup>–Cl<sup>−</sup> salt fragment in methyl...

Full description

Bibliographic Details
Main Authors: Valentina Minaeva, Nataliya Karaush-Karmazin, Olexandr Panchenko, Boris Minaev, Hans Ågren
Format: Article
Language:English
Published: MDPI AG 2023-02-01
Series:Crystals
Subjects:
methylone hydrochloride
Hirshfeld surface analysis
DFT calculations
dimer simulations
intermolecular interactions
IR spectrum
Online Access:https://www.mdpi.com/2073-4352/13/3/383

Internet

https://www.mdpi.com/2073-4352/13/3/383

Similar Items