Synthesis, Crystal structure characterization, DFT calculations, Hirshfeld surface analysis and 3D Energy frameworks of triazole pyridazine derivatives: Theoretical and experimental studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131242 ◽

2021 ◽

pp. 131242

Author(s):

Hamdi Hamid Sallam ◽

Yasser Hussien Issa Mohammed ◽

Fares Hezam Al-Ostoot ◽

Sridhar M. A. ◽

Shaukath Ara Khanum

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Experimental Studies ◽

Hirshfeld Surface ◽

Structure Characterization ◽

Hirshfeld Surface Analysis ◽

Pyridazine Derivatives

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Crystal structure, characterization, Hirshfeld surface analysis and DFT studies of two [propane 3-bromo-1-(triphenyl phosphonium)] cations containing bromide (I) and tribromide (II) anions: The anion (II) as a new brominating agent for unsaturated compounds

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.05.127 ◽

2019 ◽

Vol 1195 ◽

pp. 542-554 ◽

Cited By ~ 1

Author(s):

Seyed Reza Nokhbeh ◽

Mostafa Gholizadeh ◽

Alireza Salimi ◽

Hazel A. Sparkes

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Structure Characterization ◽

Hirshfeld Surface Analysis ◽

Dft Studies ◽

Unsaturated Compounds ◽

Triphenyl Phosphonium ◽

Phosphonium Cations

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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, Crystal structure characterization, Hirshfeld surface analysis, and Quantum chemical computations of Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130747 ◽

2021 ◽

pp. 130747

Author(s):

P. Akhileshwari ◽

K.R. Kiran ◽

M.A. Sridhar ◽

M.P. Sadashiva ◽

N.K. Lokanath

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Structure Characterization ◽

Hirshfeld Surface Analysis ◽

Quantum Chemical Computations

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Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N’-[(E)-thiophen-2-ylmethylidene]benzohydrazide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127654 ◽

2020 ◽

Vol 1205 ◽

pp. 127654 ◽

Cited By ~ 7

Author(s):

Mustafa R. Albayati ◽

Sevgi Kansız ◽

Necmi Dege ◽

Savaş Kaya ◽

Riadh Marzouki ◽

...

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, molecular docking studies and DFT calculations, and antioxidant activity of 2-oxo-1,2-dihydroquinoline-4-carboxylate derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.03.103 ◽

2019 ◽

Vol 1188 ◽

pp. 255-268 ◽

Cited By ~ 11

Author(s):

Yassir Filali Baba ◽

Yusuf Sert ◽

Youssef Kandri Rodi ◽

Sonia Hayani ◽

Joel T. Mague ◽

...

Keyword(s):

Crystal Structure ◽

Antioxidant Activity ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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Crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking studies on pyridine derivatives as potential inhibitors of NAMPT

Chemical Data Collections ◽

10.1016/j.cdc.2019.100262 ◽

2019 ◽

Vol 23 ◽

pp. 100262

Author(s):

M. Venkateshan ◽

R. Vishnu Priya ◽

M. Muthu ◽

J. Suresh ◽

R. Ranjith Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Pyridine Derivatives ◽

Molecular Docking Studies ◽

Potential Inhibitors

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Synthesis, Characterization, Crystal structure of 4-(4-Bromo-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester: Hirshfeld surface analysis and DFT calculations

Egyptian Journal of Chemistry ◽

10.21608/ejchem.2021.88473.4256 ◽

2021 ◽

Vol 0 (0) ◽

pp. 0-0

Author(s):

D. Parthasarathi ◽

M. Syed Ali Padusha ◽

S. Suganya ◽

P. Kumaradhas ◽

Ayyiliath M. Sajith ◽

...

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Dicarboxylic Acid ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Diethyl Ester

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Structural diversity of copper(II) complexes with three dimensional network: Crystal structure, Hirshfeld surface analysis, DFT calculations and catalytic activity

Polyhedron ◽

10.1016/j.poly.2021.115633 ◽

2021 ◽

pp. 115633

Author(s):

Dinesh Kumhar ◽

Ram N. Patel ◽

Satish K. Patel ◽

Abhay K. Patel ◽

Neetu Patel ◽

...

Keyword(s):

Crystal Structure ◽

Catalytic Activity ◽

Dft Calculations ◽

Surface Analysis ◽

Three Dimensional ◽

Structural Diversity ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Dimensional Network

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Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, and DFT calculations of 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.09.074 ◽

2018 ◽

Vol 1152 ◽

pp. 154-162 ◽

Cited By ~ 8

Author(s):

Youness El Bakri ◽

El Hassane Anouar ◽

Youssef Ramli ◽

El Mokhtar Essassi ◽

Joel T. Mague

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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