Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations

2004 ◽  
Vol 42 (S1) ◽  
pp. S128-S137 ◽  
Author(s):  
Magdalena Pecul ◽  
Kenneth Ruud
Keyword(s):  
Solvent Effects ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Model Calculations ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Polarizable Continuum

scholarly journals Theoretical Investigation of Glycine Micro-solvated. Energy and NMR Spin Spin Coupling Constants Calculations

2021 ◽  
Author(s):  
Maria Cristina Caputo ◽  
Patricio Federico Provasi
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Computational Study ◽  
Polarizable Continuum Model ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Polarizable Continuum

Glycine in its neutral form can exist in the gas phase while its zwitterion form is more stable in water solution.But how many waters are actually necessary to stabilize the zwitterionic structure in the gas phase? Are the intramolecular isotropic spin spin coupling constants sensitive enough to accuse the change in the environment? or the conformer observed? These and related questions have been investigated by a computational study at the level of density functional theory employing the B3LYP functional and the 6-31++G**-J basis set. We found that at least two water molecules explicitly accounted in the super-molecule structure are necessary to stabilize both conformers of glycine within a water polarizable continuum model. At least half of the SSCC’s of both conformers are very stable to changes in the environment and at least four of them differ significantly between Neutral and Zwitterion conformation.

scholarly journals Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach

2003 ◽  
Vol 4 (3) ◽  
pp. 119-134 ◽  
Author(s):  
Kenneth Ruud ◽  
Luca Frediani ◽  
Roberto Cammi ◽  
Benedetta Mennucci
Keyword(s):  
Solvent Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

scholarly journals Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde

2003 ◽  
Vol 4 (3) ◽  
pp. 93-106 ◽  
Author(s):  
Daniel Zaccari ◽  
Verónica Barone ◽  
Juan Peralta ◽  
Rubén Contreras ◽  
Oscar Taurian ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Solvent Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Nuclear Magnetic

scholarly journals Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations

Sci ◽  
2021 ◽  
Vol 3 (4) ◽  
pp. 41
Author(s):  
Maria Cristina Caputo ◽  
Patricio Federico Provasi
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Computational Study ◽  
Water Solution ◽  
Polarizable Continuum Model ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Glycine in its neutral form can exist in the gas phase while its zwitterion form is more stable in water solution, but how many waters are actually necessary to stabilize the zwitterionic structure in the gas phase? Are the intramolecular isotropic spin spin coupling constants sensitive enough to accuse the change in the environment? or the conformer observed? These and related questions have been investigated by a computational study at the level of density functional theory employing the B3LYP functional and the 6-31++G**-J basis set. We found that at least two water molecules explicitly accounted for in the super-molecule structure are necessary to stabilize both conformers of glycine within a water polarizable continuum model. At least half of the SSCCs of both conformers are very stable to changes in the environment and at least four of them differ significantly between Neutral and Zwitterion conformation.

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