Toward an Accurate Determination of195Pt Chemical Shifts by Density Functional Computations:  The Importance of Unspecific Solvent Effects and the Dependence of Pt Magnetic Shielding Constants on Structural Parameters

2006 ◽  
Vol 45 (8) ◽  
pp. 3316-3324 ◽  
Author(s):  
Mariusz Sterzel ◽  
Jochen Autschbach
Keyword(s):  
Solvent Effects ◽  
Density Functional ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Accurate Determination ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Density Functional Computations

NMR spectroscopy of the phenyl derivative of germanium(IV) 5,10,15-tritolylcorrole

2016 ◽  
Vol 20 (01n04) ◽  
pp. 525-533
Author(s):  
Giampaolo Ricciardi ◽  
Daniel O. Cicero ◽  
Sara Lentini ◽  
Sara Nardis ◽  
Roberto Paolesse ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
2D Nmr ◽  
Functional Theory ◽  
Phenyl Derivative ◽  
Shielding Constants ◽  
Shielding Tensor ◽  
Experimental Values ◽  
Molecular And Electronic Structure

A thoroughly structural characterization of (TTC)GePh (TTC [Formula: see text] 5,10,15-tritolylcorrole; Ph [Formula: see text] phenyl) in solution has been carried out through a combination of 2D NMR (1H-1H COSY, 1H-1H ROESY, 1H-[Formula: see text]C HSQC and 1H-[Formula: see text]C HMBC) experiments and density functional theory (DFT) calculations of the molecular and electronic structure and the shielding constants. The 1H and [Formula: see text]C chemical shifts computed at DFT-S12g and DFT-SAOP levels of theory nicely reproduce the experimental values, the agreement between theory and experiment being especially good for the DFT-S12g results. The calculations prove to be able to capture the fine details of the NMR spectra and to resolve some assignment ambiguities related to the inherent conformational flexibility of the macrocycle. The calculations also provide an explanation of the observed chemical shift trends in terms of diamagnetic and paramagnetic components of the shielding tensor.

COMPUTATIONAL NMR INVESTIGATION OF RADIOSENSITIZER IN SOLUTION

2008 ◽  
Vol 07 (01) ◽  
pp. 37-52 ◽  
Author(s):  
TEODORICO C. RAMALHO ◽  
ELAINE F. F. DA CUNHA ◽  
FERNANDO C. PEIXOTO ◽  
JOSÉ DANIEL FIGUEROA-VILLAR
Keyword(s):  
Solvent Effects ◽  
Continuum Model ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Polarizable Continuum Model ◽  
Basis Sets ◽  
Magnetic Shielding ◽  
Condensed Phases ◽  
Polarizable Continuum ◽  
C Nmr

15 N and 13 C NMR chemical shifts for four radiosensitizers have been calculated and compared with experimental data. The thermal and solvent effects on NMR spectra were simulated with the polarizable continuum model and an alternative molecular dynamics/quantum mechanics methodology. Magnetic shielding tensors were evaluated at the GIAO-B3LYP and GIAO-OPBE level using II' and 6-311+(2D,P) basis sets, showing that it is essential to incorporate the dynamics and solvent effects on NMR calculations in condensed phases.

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