scholarly journals Ligand-induced decarbonylation in diphosphine-ligated palladium acetates [CH3CO2Pd((PR2)2CH2)]+ (R = Me and Ph)

2018 ◽  
Vol 54 (4) ◽  
pp. 346-349 ◽  
Author(s):  
Michael Lesslie ◽  
Yang Yang ◽  
Allan J. Canty ◽  
Elettra Piacentino ◽  
Francis Berthias ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Isotope Labelling

Isotope labelling, IR spectroscopy and DFT calculations reveal a novel ligand-induced decarbonylation reaction.

Surface Acidity and Basicity of La2O3, LaOCl, and LaCl3 Characterized by IR Spectroscopy, TPD, and DFT Calculations.

ChemInform ◽  
2004 ◽  
Vol 35 (51) ◽  
Author(s):  
Olga V. Manoilova ◽  
Simon G. Podkolzin ◽  
Balarishna Tope ◽  
Johannes Lercher ◽  
Eric E. Stangland ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Surface Acidity ◽  
Acidity And Basicity

The 3.65 A phase, MgSi(OH)6: Structural insights from DFT-calculations and T-dependent IR spectroscopy

2012 ◽  
Vol 97 (7) ◽  
pp. 1043-1048 ◽  
Author(s):  
B. Wunder ◽  
S. Jahn ◽  
M. Koch-Muller ◽  
S. Speziale
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Structural Insights

Structural Study on Magnesium Ion Solvation in Diglyme-Based Electrolytes: IR Spectroscopy and DFT Calculations

2018 ◽  
Vol 122 (37) ◽  
pp. 8712-8717 ◽  
Author(s):  
Kenta Fujii ◽  
Michiru Sogawa ◽  
Nobuko Yoshimoto ◽  
Masayuki Morita
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Structural Study ◽  
Ion Solvation ◽  
Magnesium Ion

Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2

2015 ◽  
Vol 17 (8) ◽  
pp. 5659-5669 ◽  
Author(s):  
Nicola Tasinato ◽  
Stefan Grimme
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
Vibrational Transitions ◽  
Covalent Interactions

(CH2F2)2 and (SO2)2 are investigated using DFT-D3 computations, and experimental dissociation energies are determined by TDL-IR spectroscopy. DFT-D3 dramatically improves over uncorrected DFT.

Surface Acidity and Basicity of La2O3, LaOCl, and LaCl3Characterized by IR Spectroscopy, TPD, and DFT Calculations

2004 ◽  
Vol 108 (40) ◽  
pp. 15770-15781 ◽  
Author(s):  
Olga V. Manoilova ◽  
Simon G. Podkolzin ◽  
Balarishna Tope ◽  
Johannes Lercher ◽  
Eric E. Stangland ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Surface Acidity ◽  
Acidity And Basicity

scholarly journals Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent

2021 ◽  
Author(s):  
L. H. B. Nguyen ◽  
T. Picard ◽  
N. Sergent ◽  
C. Raynaud ◽  
J.-S. Filhol ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Metal Ions ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Ions

Solvation structures of alkali and alkaline earth metal ions in tetraglyme solvent were investigated by DFT calculations and IR spectroscopy.

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