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

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

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.

scholarly journals Versatile IR Spectroscopy Combined with Synchrotron XAS-XRD: Chemical, Electronic, and Structural Insights during Thermal Treatment of MOF Materials

2018 ◽  
Vol 2018 (17) ◽  
pp. 1847-1853 ◽  
Author(s):  
Satoshi Hinokuma ◽  
Geir Wiker ◽  
Takuya Suganuma ◽  
Atul Bansode ◽  
Dragos Stoian ◽  
...  
Keyword(s):  
Thermal Treatment ◽  
Ir Spectroscopy ◽  
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

Absorption intensity changes and frequency shifts of fundamental and first overtone bands for OH stretching vibration of methanol upon methanol–pyridine complex formation in CCl4: analysis by NIR/IR spectroscopy and DFT calculations

2016 ◽  
Vol 18 (7) ◽  
pp. 5580-5586 ◽  
Author(s):  
Yoshisuke Futami ◽  
Yasushi Ozaki ◽  
Yukihiro Ozaki
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Complex Formation ◽  
Dft Calculations ◽  
Frequency Shifts ◽  
Absorption Intensity ◽  
Pyridine Complex ◽  
Intensity Changes ◽  
Stretching Vibration

The first overtone of the OH stretching mode of the OH–N hydrogen bond of the methanol–pyridine complex was observed.

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.

Sign in / Sign up

Export Citation Format

Share Document