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

A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy

2017 ◽  
Vol 1128 ◽  
pp. 552-562 ◽  
Author(s):  
Zahra Asadi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally ◽  
Manzarbanou Asnaashariisfahani ◽  
Saeideh Yahyaei ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Structural Study

Erratum to “A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy” [J. Mol. Struct. 1128 (2017) 552–562]

2018 ◽  
Vol 1154 ◽  
pp. 8 ◽  
Author(s):  
Zahra Asadi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally ◽  
Manzarbanou Asnaashariisfahani ◽  
Saeideh Yahyaei ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Structural Study

Structural study of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione by DFT calculations, NMR and IR spectroscopy

2008 ◽  
Vol 70 (1) ◽  
pp. 94-98 ◽  
Author(s):  
Siavash Riahi ◽  
Mohammad Reza Ganjali ◽  
Abdolmajid Bayandori Moghaddam ◽  
Parviz Norouzi ◽  
Saied Saeed Hosseiny Davarani
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Structural Study

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.

Structural study and characterization of the dipeptide 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino) pentanoyl] amino] acetic acid by vibrational spectroscopy and DFT calculations

2013 ◽  
Vol 1031 ◽  
pp. 110-118 ◽  
Author(s):  
Patricio Leyton ◽  
Carolina Paipa ◽  
Andrés Berrios ◽  
Antonio Zárate ◽  
María Victoria Castillo ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Dft Calculations ◽  
Structural Study ◽  
Vibrational Spectroscopy

Vibrational and structural study of onopordopicrin based on the FTIR spectrum and DFT calculations

2015 ◽  
Vol 150 ◽  
pp. 381-389 ◽  
Author(s):  
Fernando E. Chain ◽  
Elida Romano ◽  
Patricio Leyton ◽  
Carolina Paipa ◽  
César A.N. Catalán ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structural Study ◽  
Ftir Spectrum

scholarly journals 1JCH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

2014 ◽  
Vol 16 (29) ◽  
pp. 15699-15708 ◽  
Author(s):  
Ryszard B. Nazarski ◽  
Włodzimierz Makulski
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gas Phase ◽  
Structural Study ◽  
Group 14 ◽  
Computational Protocol ◽  
Isolated Molecules

The gas-phase 1J0,CHs in ‘isolated’ molecules of EMe4 were determined and discussed in terms of their geometric/electronic properties obtained from DFT calculations.

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
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