Crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis of cadmium(II) coordination polymer containing pyridine ring

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131028 ◽

2021 ◽

pp. 131028

Author(s):

Lan-Qin Chai ◽

Xiao-Fang Zhang ◽

Li-Jian Tang

Keyword(s):

Coordination Polymer ◽

Dft Calculations ◽

Surface Analysis ◽

Pyridine Ring ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Td Dft

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Antimicrobial activities of cadmium (II) and nickel (II) complexes containing pyridine ring: Investigation of crystallographic, spectroscopic, Hirshfeld surface analysis, and TD/DFT calculations

Applied Organometallic Chemistry ◽

10.1002/aoc.6360 ◽

2021 ◽

Author(s):

Xiao‐Fang Zhang ◽

Cheng‐Guo Li ◽

Yong‐Mei Chai ◽

Lan‐Qin Chai

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Pyridine Ring ◽

Antimicrobial Activities ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Td Dft

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Synthesis, characterization, spectral property, Hirshfeld surface analysis and TD/DFT calculations of 2, 6-disubstituted benzobisoxazoles

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.07.041 ◽

2019 ◽

Vol 1197 ◽

pp. 508-518 ◽

Cited By ~ 5

Author(s):

Qi Hu ◽

Yong-Hao Yue ◽

Lan-Qin Chai ◽

Li-Jian Tang

Keyword(s):

Dft Calculations ◽

Spectral Property ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Td Dft

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Synthesis, crystallographic structure, DFT calculations and Hirshfeld surface analysis of a fumarate bridged Co(II) coordination polymer

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.071 ◽

2018 ◽

Vol 1173 ◽

pp. 42-51 ◽

Cited By ~ 18

Author(s):

Sevgi Kansız ◽

Necmi Dege

Keyword(s):

Coordination Polymer ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Crystallographic Structure

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Synthesis, X-ray crystallography, Hirshfeld surface analysis, thermal properties and DFT/TD-DFT calculations of a new material hybrid ionic (C10H18N2O82+.2ClO4−.4H2O)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130955 ◽

2021 ◽

pp. 130955

Author(s):

Zineb Fellahi ◽

Hakima Chenaf-Ait youcef ◽

Douniazed Hannachi ◽

Amel Djedouani ◽

Louiza Ouksel ◽

...

Keyword(s):

Thermal Properties ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray ◽

X Ray Crystallography ◽

Td Dft ◽

New Material

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Synthesis, crystal structure, TD/DFT calculations and Hirshfeld surface analysis of 1-(4-((Benzo)dioxol-5-ylmethyleneamino)phenyl)ethanone oxime

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127552 ◽

2020 ◽

Vol 1204 ◽

pp. 127552 ◽

Cited By ~ 2

Author(s):

Ya-Yun Cai ◽

Li-Yan Xu ◽

Lan-Qin Chai ◽

Yao-Xin Li

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Td Dft

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Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Heliyon ◽

10.1016/j.heliyon.2020.e05754 ◽

2020 ◽

Vol 6 (12) ◽

pp. e05754

Author(s):

Ahmed Djafri ◽

Fouzia Perveen ◽

Nadia Benhalima ◽

Nawel Khelloul ◽

Rachida Rahmani ◽

...

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Spectral Characterization ◽

Hirshfeld Surface Analysis ◽

Td Dft

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Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130004 ◽

2021 ◽

Vol 1232 ◽

pp. 130004

Author(s):

Nadeem Abad ◽

Hamdi Hamid Sallam ◽

Fares Hezam Al-Ostoot ◽

Hussien Ahmed Khamees ◽

Sultan A. Al-horaibi ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Cancer Drug ◽

Anti Cancer

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A new complex of Zinc (II) with sulfamethoxazole ligand: Synthesis, crystal structure, Hirshfeld surface analysis, thermal properties, DFT calculations and antibacterial/antifungal activities

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130903 ◽

2021 ◽

pp. 130903

Author(s):

Imane Habila ◽

Mouna Saoudi ◽

Fadila Berrah ◽

Belkacem Benmerad ◽

Mhamed Boudraa ◽

...

Keyword(s):

Crystal Structure ◽

Thermal Properties ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Antifungal Activities ◽

Ligand Synthesis

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Synthesis, structural, DFT calculations and Hirshfeld surface analysis of (N-butyl-N-(4-fluorobenzyl)dithiocarbamato-S,S')-(thiocyanato-N)(triphenylphosphine)nickel(II) and preparation of nickel sulfide from nickel(II) dithiocarbamate

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2017.1317250 ◽

2017 ◽

Vol 192 (9) ◽

pp. 1027-1033

Author(s):

Pandurangan Selvaganapathi ◽

Subbiah Thirumaran ◽

Samuele Ciattini

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Nickel Sulfide ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Synthesis, structural analysis, Hirshfeld surface analysis, DFT calculations, in vitro and docking study on antioxidant activity of 6-chloro-3-[(4-methylphenoxy) methyl] [1,2,4] triazolo[4,3-b]pyridazine

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2021.1907053 ◽

2021 ◽

pp. 1-20 ◽

Cited By ~ 1

Author(s):

Hamdi Hamid Sallam ◽

Yasser Hussien Eissa Mohammed ◽

Geetha D. V. ◽

Fares Hezam Al-Ostoot ◽

Sridhar M. A. ◽

...

Keyword(s):

Antioxidant Activity ◽

Structural Analysis ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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