Solvent Effect on the 195Pt NMR Properties in Pyridonate-Bridged PtIII Dinuclear Complex Derivatives by ab Initio Molecular Dynamics and Localized Orbital Analysis

2021 ◽  
Author(s):  
Patrick Rodrigues Batista ◽  
Lucas C Ducati ◽  
Jochen Autschbach
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effect ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Ab Initio Molecular Dynamics ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

An ab Initio molecular dynamics investigation of the solvent effect (water) on the structural parameters, electronic structure, 195Pt NMR spin-spin coupling constants (SSCCs) and chemical shifts of a series of...

scholarly journals Glycosaminoglycan Monosaccharide Blocks Analysis by Quantum Mechanics, Molecular Dynamics, and Nuclear Magnetic Resonance

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Sergey A. Samsonov ◽  
Stephan Theisgen ◽  
Thomas Riemer ◽  
Daniel Huster ◽  
M. Teresa Pisabarro
Keyword(s):  
Molecular Dynamics ◽  
Dihedral Angle ◽  
Chemical Shifts ◽  
Proton Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Proton Proton ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
The Impact

Glycosaminoglycans (GAGs) play an important role in many biological processes in the extracellular matrix. In a theoretical approach, structures of monosaccharide building blocks of natural GAGs and their sulfated derivatives were optimized by a B3LYP6311ppdd//B3LYP/6-31+G(d) method. The dependence of the observed conformational properties on the applied methodology is described. NMR chemical shifts and proton-proton spin-spin coupling constants were calculated using the GIAO approach and analyzed in terms of the method's accuracy and sensitivity towards the influence of sulfation, O1-methylation, conformations of sugar ring, andωdihedral angle. The net sulfation of the monosaccharides was found to be correlated with the1H chemical shifts in the methyl group of the N-acetylated saccharides both theoretically and experimentally. Theωdihedral angle conformation populations of free monosaccharides and monosaccharide blocks within polymeric GAG molecules were calculated by a molecular dynamics approach using the GLYCAM06 force field and compared with the available NMR and quantum mechanical data. Qualitative trends for the impact of sulfation and ring conformation on the chemical shifts and proton-proton spin-spin coupling constants were obtained and discussed in terms of the potential and limitations of the computational methodology used to be complementary to NMR experiments and to assist in experimental data assignment.

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

2021 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Rodolfo Goetze Fiorot ◽  
Luciano Morais Lião ◽  
Lucas Haidar Martorano ◽  
...  
Keyword(s):  
Natural Products ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nmr Parameters ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

scholarly journals NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

2020 ◽  
Vol 22 (37) ◽  
pp. 21350-21359
Author(s):  
Michał Jaszuński ◽  
Stephan P. A. Sauer ◽  
Rasmus Faber ◽  
David J. D. Wilson
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Nmr Parameters ◽  
Coupled Cluster Methods ◽  
Quantitative Accuracy ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cluster Methods

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

The planar conformation of 2-methylthiobenzaldehyde in solution

1983 ◽  
Vol 61 (1) ◽  
pp. 26-28
Author(s):  
Ted Schaefer ◽  
Rudy Sebastian
Keyword(s):  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spectral Parameters ◽  
H Nmr ◽  
Heavy Atoms ◽  
Planar Conformation ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Infrared Data

The 1H nmr spectral parameters are extracted for a 4 mol% solution of 2-methylthiobenzaldehyde in CCl4 at 305 K. The long-range spin–spin coupling constants involving the aldehydic and methyl protons are consistent only with a preferred conformation in which all heavy atoms are coplanar, as are the chemical shifts of the ring and methyl protons. This conclusion contradicts previous interpretations of the dipole moment, the nmr parameters, and of the infrared data for CCl4 solutions. The present data show that the O-syn and O-anti forms of the compound are present in roughly equal proportions.

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