Structural Analysis of MDMA in Solution by Methods of Chiroptical Spectroscopy Supported by DFT Calculations

2021 ◽  
pp. 103255
Author(s):  
Patrik Fagan ◽  
Dita Spálovská ◽  
Radek Jurok ◽  
Martin Kuchař ◽  
Věra Schrenková ◽  
...  
Keyword(s):  
Structural Analysis ◽  
Dft Calculations ◽  
Chiroptical Spectroscopy

scholarly journals Syntheses of epoxides, and structural analysis of ( E ) N -hexyl-3-( trans -3-methyloxiran-2-yl)prop-2-enamide by spectroscopic techniques and DFT calculations

2018 ◽  
Vol 1165 ◽  
pp. 312-317 ◽  
Author(s):  
Alex R. Aguiar ◽  
Elson S. Alvarenga ◽  
Ramon P. Oliveira ◽  
Vania Maria T. Carneiro ◽  
Luciano G. Moura
Keyword(s):  
Structural Analysis ◽  
Dft Calculations ◽  
Spectroscopic Techniques

Structural Analysis, Molecular Docking and DFT Calculations of Bis(Pyrazolium Picrate) Monohydrate Interaction with Calf Thymus DNA and Microbes

2017 ◽  
Vol 2 (29) ◽  
pp. 9298-9311 ◽  
Author(s):  
Sundarrajan Balachandar ◽  
Munusamy Dhandapani ◽  
Israel Vijayan Muthu Vijayan Enoch ◽  
Soundrapandian Suganthi
Keyword(s):  
Molecular Docking ◽  
Structural Analysis ◽  
Dft Calculations ◽  
Calf Thymus Dna ◽  
Calf Thymus

Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of27Al Electric Field Gradients

2007 ◽  
Vol 111 (46) ◽  
pp. 11873-11884 ◽  
Author(s):  
M. Body ◽  
C. Legein ◽  
J.-Y. Buzaré ◽  
G. Silly ◽  
P. Blaha ◽  
...  
Keyword(s):  
Structural Analysis ◽  
Electric Field ◽  
Dft Calculations ◽  
Electric Field Gradients ◽  
Field Gradients

scholarly journals Towards Self-Doping Multimetal Porphyrin Systems

2020 ◽  
Author(s):  
Richard Goddard ◽  
Ralf Tonner ◽  
Manfred T. Reetz
Keyword(s):  
Electron Transfer ◽  
Structural Analysis ◽  
Dft Calculations ◽  
Good Yield ◽  
X Ray ◽  
Random Configuration

<p>Heating Cu(II)tetraphenylporphyrin (TPPCu) with chromocene at 120 °C affords the crystalline self-doped multimetal porphyrin system TPPCu/TPPCr in good yield. The X-ray structural analysis reveals a random configuration of TPPCu and TPPCr with a Cu:Cr ratio of about 71:29 %. Exploratory DFT calculations indicate significant electron transfer in a hypothetical cationic TPPCu/TPPRu system, in contrast to TPPCu/TPPCr.</p>

Structural analysis of dehydrated gibbsite-based layered double hydroxides Li–Al–X (X = F−, Cl−, Br−, I−, OH−, NO3−, CO32−, and SO42−) by DFT calculations

2020 ◽  
Vol 44 (24) ◽  
pp. 10137-10145 ◽  
Author(s):  
Anna Carolina de A. Barbosa ◽  
Carla G. Fonseca ◽  
Fernando Wypych ◽  
Alexandre A. Leitão
Keyword(s):  
Structural Analysis ◽  
Dft Calculations ◽  
Ab Initio ◽  
Anion Exchange ◽  
Lithium Chloride ◽  
Layered Double Hydroxides ◽  
Structural Modifications ◽  
Double Hydroxides

Ab initio calculations were performed in order to discuss the structural modifications derived from anion exchange in Li–Al–Cl LDH, a compound formed by the treatment of gibbsite with aqueous lithium chloride (LiCl).

Structural analysis of xCsCl(1−x)Ga2S3 glasses by means of DFT calculations and Raman spectroscopy

2009 ◽  
Vol 41 (9) ◽  
pp. 1050-1058 ◽  
Author(s):  
Arnaud Cuisset ◽  
Francis Hindle ◽  
Jacky Laureyns ◽  
Eugène Bychkov
Keyword(s):  
Raman Spectroscopy ◽  
Structural Analysis ◽  
Dft Calculations

New nano-complexes of Zn(II), Cu(II), Ni(II) and Co(II) ions; spectroscopy, thermal, structural analysis, DFT calculations and antimicrobial activity application

2017 ◽  
Vol 1147 ◽  
pp. 452-461 ◽  
Author(s):  
Hoda F. El-Shafiy ◽  
M. Saif ◽  
Mahmoud M. Mashaly ◽  
Shimaa Abdel Halim ◽  
Mohamed F. Eid ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Structural Analysis ◽  
Dft Calculations
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