Optoelectronic and structural studies of a Ni(II) complex including bicyclic guanidine ligands: DFT calculations

2017 ◽  
Vol 1122 ◽  
pp. 53-61 ◽  
Author(s):  
H.A. Rahnamaye Aliabad ◽  
M. Chahkandi
Keyword(s):  
Dft Calculations ◽  
Structural Studies

Structural studies on aryl-substituted enaminoketones and their thio analogues. Part I. Analysis of high-resolution 1 H, 13 C NMR and 13 C CP MAS spectra combined with GIAO-DFT calculations

2009 ◽  
Vol 47 (10) ◽  
pp. 830-842 ◽  
Author(s):  
Marta Bugaj ◽  
Piotr A. Baran ◽  
Piotr Bernatowicz ◽  
Patrycja Brożek ◽  
Krystyna Kamieńska-Trela ◽  
...  
Keyword(s):  
High Resolution ◽  
Dft Calculations ◽  
Structural Studies ◽  
C Nmr

scholarly journals Structural studies of two capsaicinoids: dihydrocapsaicin and nonivamide. 13C and 15N MAS NMR supported by genetic algorithm and GIAO DFT calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18082-18092
Author(s):  
Paweł Siudem ◽  
Jarosław Bukowicki ◽  
Iwona Wawer ◽  
Katarzyna Paradowska
Keyword(s):  
Genetic Algorithm ◽  
Dft Calculations ◽  
Mas Nmr ◽  
Structural Studies

The conformations of dihydrocapsaicin and nonivamide were studied by ssNMR spectroscopy supported by theoretical DFT/GIAO and genetic algorithm calculations.

Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations

2011 ◽  
Vol 997 (1-3) ◽  
pp. 46-52 ◽  
Author(s):  
Jelena Veljković ◽  
Marina Šekutor ◽  
Krešimir Molčanov ◽  
Rabindranath Lo ◽  
Bishwajit Ganguly ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Structural Studies ◽  
X Ray

A Bis-Sulfonyl O,C,O Aryl Pincer Ligand and its Tin(II) Complex: Synthesis, Structural Studies, and DFT Calculations

2014 ◽  
Vol 54 (3) ◽  
pp. 805-808 ◽  
Author(s):  
Mohammad El Ezzi ◽  
Romaric Lenk ◽  
David Madec ◽  
Jean-Marc Sotiropoulos ◽  
Sonia Mallet-Ladeira ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structural Studies ◽  
Pincer Ligand

TD-DFT calculations of visible spectra and structural studies of carbendazim inclusion complex with cucurbit[7]uril

2015 ◽  
Vol 50 ◽  
pp. 37-42 ◽  
Author(s):  
Madi Fatiha ◽  
Bounefla Faiza ◽  
Kirati Ichraf ◽  
Nouar Leila ◽  
Khatmi Djamel Eddine
Keyword(s):  
Inclusion Complex ◽  
Dft Calculations ◽  
Structural Studies ◽  
Visible Spectra ◽  
Td Dft

Structural studies of meso-CF3-3(5)-aryl(hetaryl)- and 3,5-diaryl(dihetaryl)-BODIPY dyes by 1H, 13C and 19F NMR spectroscopy and DFT calculations

2013 ◽  
Vol 145 ◽  
pp. 51-57 ◽  
Author(s):  
Andrei V. Afonin ◽  
Igor A. Ushakov ◽  
Dmitry V. Pavlov ◽  
Olga V. Petrova ◽  
Lyubov N. Sobenina ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
19F Nmr ◽  
Structural Studies ◽  
19F Nmr Spectroscopy ◽  
13C And 19F Nmr

Synthesis, molecular structural studies and DFT calculations of tricarbonylrhenium(I) metal complexes containing nitrogen based N∩N donor polypyridyl ligands

2015 ◽  
Vol 437 ◽  
pp. 177-187 ◽  
Author(s):  
S. Sangilipandi ◽  
R. Nagarajaprakash ◽  
Dipankar Sutradhar ◽  
Werner Kaminsky ◽  
Asit K. Chandra ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Metal Complexes ◽  
Structural Studies ◽  
Polypyridyl Ligands
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