Biologically active meta -substituted ferrocenyl nitro and amino complexes: Synthesis, structural elucidation, and DFT calculations

2017 ◽  
Vol 843 ◽  
pp. 48-61 ◽  
Author(s):  
Faiza Asghar ◽  
Amin Badshah ◽  
Saira Fatima ◽  
Shumaila Zubair ◽  
Ian S. Butler ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structural Elucidation ◽  
Biologically Active ◽  
Amino Complexes

Biologically active halo-substituted ferrocenyl thioureas: synthesis, spectroscopic characterization, and DFT calculations

2018 ◽  
Vol 42 (9) ◽  
pp. 7154-7165 ◽  
Author(s):  
Faiza Asghar ◽  
Sadaf Rana ◽  
Saira Fatima ◽  
Amin Badshah ◽  
Bhajan Lal ◽  
...  
Keyword(s):  
Dna Binding ◽  
Dft Calculations ◽  
Binding Affinity ◽  
Spectroscopic Characterization ◽  
Biologically Active ◽  
Dna Binding Affinity ◽  
Dna Binders

The DNA binding affinity of ferrocenyl complexes explored by CV and UV ascertain them as noble DNA binders. The computational measurements correlate well with the outcomes of electrochemistry and bio-activities.

Structural elucidation of a biologically active heteroglycan isolated from a hybrid mushroom of Pleurotus florida and Lentinula edodes

2013 ◽  
Vol 368 ◽  
pp. 22-28 ◽  
Author(s):  
Praloy K. Maji ◽  
Ipsita K. Sen ◽  
K. Sanjana P. Devi ◽  
Tapas K. Maiti ◽  
Samir R. Sikdar ◽  
...  
Keyword(s):  
Lentinula Edodes ◽  
Structural Elucidation ◽  
Biologically Active ◽  
Pleurotus Florida

scholarly journals Study on the Reactivity of Amino Acid Chemosensor, NPFNP, with Ethanol: Structural Elucidation through Single Crystal XRD and DFT Calculations

2017 ◽  
Vol 22 (1) ◽  
pp. 16 ◽  
Author(s):  
Beena Varghese ◽  
Saleh N. Al-Busafi ◽  
Fakhr Eldin O. Suliman ◽  
Salma Al-Kindy
Keyword(s):  
Amino Acid ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
Structural Parameters ◽  
Dft Method ◽  
Biologically Active ◽  
Central Ring ◽  
Geometrical Dimensions ◽  
Insight Into

A novel ethoxy derivative of an amino acid chemosensor, 3-naphthyl-1-phenyl-5-(2ʹ-fluoro-5ʹ-nitrophenyl)-2-pyrazoline (NPFNP), has been synthesized and characterized by different spectroscopic methods.  A single crystal of the ethoxy derivative, 3-naphthyl-1-phenyl-5-(2ʹ-ethoxy-5ʹ-nitrophenyl)-2-pyrazoline NPENP, has been obtained and characterized.  The structure holds interest as it carries biologically active pyrazoline as a central ring attaching to electron donating and withdrawing substituents. The major motivation for this work was to gain detailed insight into the structural parameters of this compound for investigating the influence of crystal packing and geometrical dimensions on optical properties. Time-dependent DFT calculations have been employed for comparing the XRD data with theoretical parameters. The results show that the DFT method at B3LYP/6-31G level can well reproduce the structure of the title compound.  

Isolation and Structural Elucidation of New Biologically Active Secondary Metabolites from Asphodelus microcarpus

Planta Medica ◽  
2013 ◽  
Vol 79 (05) ◽  
Author(s):  
MM Ghoneim ◽  
AA El-Hela ◽  
AI Mohammad ◽  
S Kottb ◽  
SJ Cutler ◽  
...  
Keyword(s):  
Secondary Metabolites ◽  
Structural Elucidation ◽  
Biologically Active ◽  
Asphodelus Microcarpus

Structural elucidation, DFT calculations and catalytic activity of dioxomolybdenum(VI) complexes with N N donor ligand: Role of halogen atom coordinated to the molybdenum centre

Polyhedron ◽  
2021 ◽  
Vol 200 ◽  
pp. 115144
Author(s):  
Malini Roy ◽  
Debanjana Biswal ◽  
Nikhil Ranjan Pramanik ◽  
Michael G.B. Drew ◽  
Suvendu Paul ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Dft Calculations ◽  
Halogen Atom ◽  
Structural Elucidation ◽  
Donor Ligand
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