Unexpected synthesis of novel 2-pyrone derivatives: crystal structures, Hirshfeld surface analysis and computational studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1780943 ◽

2020 ◽

pp. 1-19

Author(s):

Jihad Sebhaoui ◽

Youness El Bakri ◽

Chin-Hung Lai ◽

Subramani Karthikeyan ◽

El Hassane Anouar ◽

...

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies

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α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

Tetrahedron ◽

10.1016/j.tet.2021.132376 ◽

2021 ◽

pp. 132376

Author(s):

Larisa E. Alkhimova ◽

Maria G. Babashkina ◽

Damir A. Safin

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

In Silico ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

In Silico Molecular Docking

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a-Aminophosphonates 4-XC 6H 4–NH–CH(4-BrC 6H 4)–P(O)(O iPr) 2 (X = H, Br, MeO): Crystal Structures, Hirshfeld Surface Analysis, Computational Studies and in Silico Molecular Docking with the SARS-CoV-2 Proteins

SSRN Electronic Journal ◽

10.2139/ssrn.3821570 ◽

2021 ◽

Author(s):

Larisa E. Alkhimovaa ◽

Maria G. Babashkinab ◽

Damir Amirovich Safin

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

In Silico ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

In Silico Molecular Docking

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Novel oxovanadium and dioxomolybdenum complexes of tridentate ONO-donor Schiff base ligand: Synthesis, characterization, crystal structures, Hirshfeld surface analysis, DFT computational studies and catalytic activity for the selective oxidation of benzylic alcohols

Inorganica Chimica Acta ◽

10.1016/j.ica.2021.120414 ◽

2021 ◽

Vol 523 ◽

pp. 120414

Author(s):

Hadi Kargar ◽

Pooran Forootan ◽

Mehdi Fallah-Mehrjardi ◽

Reza Behjatmanesh-Ardakani ◽

Hadi Amiri Rudbari ◽

...

Keyword(s):

Schiff Base ◽

Catalytic Activity ◽

Crystal Structures ◽

Selective Oxidation ◽

Surface Analysis ◽

Schiff Base Ligand ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

Benzylic Alcohols

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Synthesis, characterization, crystal structures, Hirshfeld surface analysis, DFT computational studies and catalytic activity of novel oxovanadium and dioxomolybdenum complexes with ONO tridentate Schiff base ligand

Polyhedron ◽

10.1016/j.poly.2021.115194 ◽

2021 ◽

Vol 202 ◽

pp. 115194

Author(s):

Hadi Kargar ◽

Maryam Bazrafshan ◽

Mehdi Fallah-Mehrjardi ◽

Reza Behjatmanesh-Ardakani ◽

Hadi Amiri Rudbari ◽

...

Keyword(s):

Schiff Base ◽

Catalytic Activity ◽

Crystal Structures ◽

Surface Analysis ◽

Schiff Base Ligand ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

Tridentate Schiff Base

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Synthesis, characterization, crystal structures, Hirshfeld surface analysis and DFT computational studies of new Schiff Bases derived from Phenylhydrazine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128780 ◽

2020 ◽

Vol 1222 ◽

pp. 128780

Author(s):

Sakineh Parvarinezhad ◽

Mehdi Salehi

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Schiff Bases ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies

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Synthesis, Crystal Structures, Hirshfeld Surface Analysis, and Magnetic Properties of Two Cu/Ni Schiff‐Base Complexes

Journal of Cluster Science ◽

10.1007/s10876-021-02081-w ◽

2021 ◽

Author(s):

Fayun Chen ◽

Haiyang Zhang ◽

Guangzhao Li ◽

Shuhua Zhang

Keyword(s):

Magnetic Properties ◽

Schiff Base ◽

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Schiff Base Complexes ◽

Hirshfeld Surface Analysis

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Phenylacetic acid co-crystals with acridine, caffeine, isonicotinamide and nicotinamide: Crystal structures, thermal analysis, FTIR spectroscopy and Hirshfeld surface analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.02.066 ◽

2017 ◽

Vol 1139 ◽

pp. 60-66 ◽

Cited By ~ 5

Author(s):

Francoise M. Amombo Noa ◽

Ayesha Jacobs

Keyword(s):

Thermal Analysis ◽

Ftir Spectroscopy ◽

Crystal Structures ◽

Surface Analysis ◽

Phenylacetic Acid ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational studies of titanium(IV) Schiff base complex

Journal of Coordination Chemistry ◽

10.1080/00958972.2021.1972984 ◽

2021 ◽

pp. 1-19

Author(s):

Hadi Kargar ◽

Mehdi Fallah-Mehrjardi ◽

Reza Behjatmanesh-Ardakani ◽

Muhammad Nawaz Tahir ◽

Muhammad Ashfaq ◽

...

Keyword(s):

Crystal Structure ◽

Schiff Base ◽

Surface Analysis ◽

Structure Determination ◽

Schiff Base Complex ◽

Hirshfeld Surface ◽

Spectral Characterization ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

Base Complex

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Synthesis, crystal structures, Hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged Cu(II) carboxylate complexes with 2,2’-bipyridine or 1,10-phenanthroline

Polyhedron ◽

10.1016/j.poly.2021.115502 ◽

2021 ◽

pp. 115502

Author(s):

Abiodun A. Ajibola ◽

Kyle A. Grice ◽

Fouzia Perveen ◽

Agnieszka Wojciechowska ◽

Lesław Sieroń ◽

...

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Carboxylate Complexes ◽

Molecular Docking Studies ◽

Theoretical Insight

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Electronic aspects of hydrogen bond patterns of P=O···H in crystal structures of phosphoramido acid derivatives: QSAR study of anti-urease activity, Hirshfeld surface analysis, and DFT calculations

Journal of the Iranian Chemical Society ◽

10.1007/s13738-020-01862-w ◽

2020 ◽

Vol 17 (6) ◽

pp. 1387-1400

Author(s):

Lida Asadi ◽

Khodayar Gholivand ◽

Karim Zare

Keyword(s):

Hydrogen Bond ◽

Dft Calculations ◽

Crystal Structures ◽

Surface Analysis ◽

Urease Activity ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Qsar Study ◽

Hydrogen Bond Patterns

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