NDLI: Synthesis, in vitro anticancer activities, and quantum chemical investigations on 1,3-bis-(2-methyl-2-propenyl)benzimidazolium chloride and its Ag(I) complex

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Synthesis, in vitro anticancer activities, and quantum chemical investigations on 1,3-bis-(2-methyl-2-propenyl)benzimidazolium chloride and its Ag(I) complex

Content Provider	SAGE Publishing
Author	Serdaroğlu, Goncagül Şahin-Bölükbaşı, Serap Barut-Celepci, Duygu Sevinçek, Resul Şahin, Neslihan Gürbüz, Nevin Özdemir, İsmail
Copyright Year	2020
Abstract	1,3-Bis-(2-methyl-2-propenyl)benzimidazolium chloride and its Ag(I) complex are synthesized and the structures are elucidated using spectroscopies techniques. The molecular and crystal structures of the benzimidazolium salt are confirmed by X-ray crystallography. The molecular geometries of the benzimidazolium and its Ag(I) salt are analyzed using the B3LYP functional with the 6–311+G(d,p)/LANL2DZ basis set. The observed Fourier transform infrared and nuclear magnetic resonance isotropic shifts are compared with the calculated values. Besides, the quantum chemical identifiers, significant intramolecular interactions, and molecular electrostatic potential plots are used to show the tendency/site of the chemical reactivity behavior. The three-dimensional Hirshfeld surfaces and the associated two-dimensional fingerprint plots are applied to obtain an insight into the behavior of the interactions in the crystal. Both compounds are tested for their in vitro anticancer activities against DU-145 and MCF-7 cancer cells and L-929 non-cancer cells using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay.
Related Links	https://journals.sagepub.com/doi/pdf/10.1177/1747519820950219?download=true
Starting Page	596
Ending Page	607
Page Count	12
ISSN	17475198
Issue Number	5-6
Volume Number	45
Journal	Journal of Chemical Research (CHL)
e-ISSN	20476507
DOI	10.1177/1747519820950219
Language	English
Publisher	Sage Publications UK
Publisher Date	2020-11-24
Publisher Place	London
Access Restriction	Open
Rights Holder	© The Author(s) 2020
Subject Keyword	anticancer activity Hirshfeld analysis density-functional theory studies N-heterocyclic carbene crystal structure
Content Type	Text
Resource Type	Article
Subject	Chemistry

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