Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.13087/1110
Title: Structure of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole by combined X-Ray crystallographic and molecular modelling studies
Authors: Karakurt, T.
Çukurovalı, A.
Kani, İbrahim
Keywords: Hirshfeld surface
PBC
Quantum-Espresso
solid phase
X-Ray
Issue Date: 2020
Publisher: Taylor and Francis Ltd.
Abstract: A single crystal of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole (C29H25N3S) containing anthracene, thiazole and cyclobutane rings has been synthesised. The synthesised crystal structure was characterised using IR, 1H-NMR and 13C-NMR spectroscopic and X-Ray analysis techniques. In the crystal, neighbouring molecules formed chains along [110] by interconnecting with N–H···N hydrogen bonding and ?–? interactions. The geometrical parameters of the title compound were optimised by Gaussian 09 software in the gas phase and Quantum-Espresso software under Periodic Boundary Conditions (PBC) in the solid phase. Theoretically, IR, NMR spectra, Mulliken, NPA and AIM atomic charges, Hirshfeld surface and frontier molecular orbitals (FMOs) of the title compound were examined. Using the Hirshfeld surface and two-dimensional (2D) fingerprint graphics, the presence of intermolecular interactions in the crystal packing were analysed. The energies of these interactions and their distribution on the crystal structure were shown graphically. In general, it was seen that theoretical calculations were consistent with X-Ray results. © 2020 Informa UK Limited, trading as Taylor & Francis Group.
URI: https://doi.org/10.1080/00268976.2020.1718224
https://hdl.handle.net/20.500.13087/1110
ISSN: 0026-8976
Appears in Collections:Kimya Bölümü Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu

Show full item record

CORE Recommender

WEB OF SCIENCETM
Citations

2
checked on Jun 22, 2022

Page view(s)

10
checked on Oct 3, 2022

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.