scholarly journals Relativistic Four-Component DFT Calculations of Vibrational Frequencies

2021 ◽  
Author(s):  
Katarzyna Jakubowska ◽  
Magdalena Pecul ◽  
Kenneth Ruud
Keyword(s):  
Dft Calculations ◽  
Vibrational Frequencies

DFT Calculations of Vibrational Frequencies of Carbon–Nitrogen Clusters: Raman Spectra of Carbon Nitrides

2010 ◽  
Vol 21 (2) ◽  
pp. 197-210 ◽  
Author(s):  
Ahmad Nazrul Rosli ◽  
Noriza Ahmad Zabidi ◽  
Hasan A. Kassim ◽  
Keshav N. Shrivastava
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Vibrational Frequencies ◽  
Carbon Nitrides

scholarly journals DFT Calculations of Vibrational Frequencies of Aluminum and Phosphorous Doped-Carbon Clusters

2013 ◽  
Vol 25 (8) ◽  
pp. 4735-4740
Author(s):  
Maqsood Ahmad Malik ◽  
Firdosa Nabi ◽  
Christopher G. Jesudason ◽  
Shaeel Ahmed Al-Thabaiti
Keyword(s):  
Dft Calculations ◽  
Vibrational Frequencies ◽  
Carbon Clusters

Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters

1997 ◽  
Vol 380 (1) ◽  
pp. 83-90 ◽  
Author(s):  
Manuel Pérez Jigato ◽  
Kausala Somasundram ◽  
Volker Termath ◽  
Nicholas C. Handy ◽  
David A. King
Keyword(s):  
Dft Calculations ◽  
Vibrational Frequencies ◽  
Pd Clusters

scholarly journals Synthesis and DFT Study of the Complexation of Schiff Base Derived Curcumin and L-Tyrosine with Al(III), Ag(I), and Pb(II) Metal Ions

2021 ◽  
Vol 21 (3) ◽  
pp. 708
Author(s):  
Ali Mahmood Ali ◽  
Tagreed Hashim Al-Noor ◽  
Eid Abdalrazaq ◽  
Abdel Aziz Qasem Jbarah
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
13C Nmr ◽  
Schiff Base Ligand ◽  
Metal Ion ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Spectral Studies ◽  
Central Metal

The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the synthesized complexes shows that the environment surrounding the central metal ion in the complexes adopted a distorted octahedral configuration. Moreover, the conductivity measurements show a non-electrolytic character for the [Pb(L)(phen)] complex and an electrolytic character for the [Al(L)(phen)]Cl and K[Ag(L)(phen)] complexes. The experimental infrared data are supported by density functional theory (DFT) calculations using the B3LYP level of theory and LANL2DZ basis set. The vibrational frequencies of the molecules are computed using the optimized geometry obtained from the DFT calculations. The calculated vibrational frequencies have been compared with obtained experimental values. 1H and 13C-NMR chemical shifts were computed for the H2L ligand using the DFT/GIAO method. Additionally, the molecular electronic structures of the complexes have been investigated by DFT calculations.

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation

pKa of Organoselenium Compounds: Ab Initio and DFT Calculations

2007 ◽  
Author(s):  
Sajjad Karamat ◽  
Juraj Kona ◽  
Walter Fabian
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Organoselenium Compounds ◽  
Ab Initio And Dft
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