Structural study of molybdenum(VI) complexes containing bidentate ligands: Synthesis, characterization and DFT calculations

Polyhedron ◽  
2012 ◽  
Vol 48 (1) ◽  
pp. 72-79 ◽  
Author(s):  
Raúl Colorado-Peralta ◽  
Mario Sanchez-Vazquez ◽  
Irán F. Hernández-Ahuactzi ◽  
Sonia A. Sánchez-Ruiz ◽  
Rosalinda Contreras ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structural Study ◽  
Bidentate Ligands

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.

Structural study of mono-, di- and tetranuclear complexes of the {Re(CO)3}+ fragment with thiosemicarbazone/thiosemicarbazonate ligands containing benzothiazole or benzoxazole groups

CrystEngComm ◽  
2018 ◽  
Vol 20 (33) ◽  
pp. 4781-4792 ◽  
Author(s):  
Arantxa Pino-Cuevas ◽  
Ana Graña ◽  
Ulrich Abram ◽  
Rosa Carballo ◽  
Ezequiel M. Vázquez-López
Keyword(s):  
Structural Study ◽  
Dinuclear Complexes ◽  
Bidentate Ligands ◽  
Tetranuclear Complex ◽  
Tetranuclear Complexes

Thiosemicarbazone form mononuclear and dinuclear complexes as bidentate ligands with {Re(CO)3}+ and a tetranuclear complex with unusual bideprotonated thiosemicarbazonate.

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

The structural study of acetohydroxamic and oxalodihydroxamic acids in DMSO solution based on the DFT calculations of NMR spectra

2004 ◽  
Vol 704 (1-3) ◽  
pp. 189-196 ◽  
Author(s):  
Agnieszka Kaczor ◽  
Leonard M Proniewicz
Keyword(s):  
Dft Calculations ◽  
Structural Study ◽  
Nmr Spectra ◽  
Dmso Solution

Synthesis and structural study of some new phosphorus(v) hydrazide compounds: spectroscopic evidence and a theoretical approach

2015 ◽  
Vol 39 (5) ◽  
pp. 3747-3757 ◽  
Author(s):  
Khodayar Gholivand ◽  
Foroogh Molaei
Keyword(s):  
Dft Calculations ◽  
Structural Study ◽  
Theoretical Approach ◽  
Spectroscopic Evidence

New phosphorus(v) hydrazides based on methyl and t-butyl carbazates are reported. Experimental trends are elucidated using DFT calculations.

Structural study of (±) ethyl 3-acyloxy-1-azabicyclo[2.2.2]octane-3-carboxylates by 1H, 13C NMR spectroscopy, X-ray crystallography and DFT calculations

2006 ◽  
Vol 789 (1-3) ◽  
pp. 71-80
Author(s):  
M.S. Arias-Pérez ◽  
A. Cosme ◽  
E. Gálvez ◽  
A. Morreale ◽  
J. Sanz-Aparicio ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Structural Study ◽  
13C Nmr ◽  
13C Nmr Spectroscopy ◽  
X Ray ◽  
X Ray Crystallography
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