Influence of nonbonded interactions in the kinetics of formation of chalcogenol esters from chalcogenoacetylenes

Ramalho, Teodorico C.; Martins, Tales Leandro Costa; Eduardo, Luiz; Borges, Pizarro; Figueroa‐Villar, José Daniel

doi:10.1002/qua.10680

Cited by 21 publications

(7 citation statements)

References 31 publications

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“…Here it is important to mention that nonbonded interactions play an important role in structural chemistry. Attractive, albeit noncovalent, nonbonded interactions modulate the conformations of virtually all molecular assemblies [25]. In the solid state, a close intramolecular contact may result from either an attractive interaction or as a consequence of external forces imposed by crystal packing.…”

Section: Resultsmentioning

confidence: 99%

Photocatalytic degradation of methylene blue by TiO2–Cu thin films: Theoretical and experimental study

Carvalho

Batista

Hammer

et al. 2010

Journal of Hazardous Materials

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Section: Resultsmentioning

confidence: 99%

Photocatalytic degradation of methylene blue by TiO2–Cu thin films: Theoretical and experimental study

Carvalho

Batista

Hammer

et al. 2010

Journal of Hazardous Materials

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“…It is well-known that nonbonded hyperconjugative interactions can affect NMR parameters such as SSCC. , They also play an important role in structural chemistry. − Other studies highlight their strong influence on the kinetics and thermodynamics of organic and inorganic , molecules in solution. From our calculations, as expected, the Fermi contact (FC) term modulates the coupling n J (N,H) in the imidazole ring.…”

Section: Resultsmentioning

confidence: 99%

Thermal and Solvent Effects On NMR Indirect Spin–Spin Coupling Constants of a Prototypical Chagas Disease Drug

2011

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NMR J-couplings across hydrogen bonds reflect the static and dynamic character of hydrogen bonding. They are affected by thermal and solvent effects and can therefore be used to probe such effects. We have applied density functional theory (DFT) to compute the NMR (n)J(N,H) scalar couplings of a prototypical Chagas disease drug (metronidazole). The calculations were done for the molecule in vacuo, in microsolvated cluster models with one or few water molecules, in snapshots obtained from molecular dynamics simulations with explicit water solvent, and in a polarizable dielectric continuum. Hyperconjugative and electrostatic effects on spin-spin coupling constants were assessed through DFT calculations using natural bond orbital (NBO) analysis and atoms in molecules (AIM) theory. In the calculations with explicit solvent molecules, special attention was given to the nature of the hydrogen bonds formed with the solvent molecules. The results highlight the importance of properly incorporating thermal and solvent effects into NMR calculations in the condensed phase.

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“…38 This means that it was necessary to produce charges that fit into the electrostatic potential at points selected according to the CHelpG scheme. 39,40 However, in calculation of the free energy of monovalent molecules in solution, there are some theoretical aspects that should be considered.…”

Section: Conformation Obtained and Theoretical Aspects In The Calculamentioning

confidence: 99%

Theoretical Study of Adiabatic and Vertical Electron Affinity of Radiosensitizers in Solution Part 2: Analogues of Tirapazamine

Ramalho

Cunha

Alencastro

2004

J. Theor. Comput. Chem.

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Tirapazamine is a radiosensitizer, whose biological activity is associated to its electron affinity (EA). The electron affinity can be divided in two main processes: Vertical and Adiabatic. In this work, we calculated the EAs of nitroimidazoles ( Fig. 2) using HF and DFT methods and evaluated solvent effects (water and carbon tetrachloride) on EAs. For water, we combined the Polarized Continuum Model (PCM) and free energy perturbation (Finite Difference Thermodynamic Integration, FDTI) methods. For carbon tetrachloride, we used the FDTI method. The values of adiabatic EA obtained are in agreement with experimental data (deviations of 13.25 meV). The vertical EA were calculated according to Cederbaum's Outer Valence Green Function (OVGF) method. This study, which relays on theoretical aspects of free energy calculations on charged molecules in solution, could be helpful in the rational design of new and more selective bioreductive anticancer drugs.

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Influence of nonbonded interactions in the kinetics of formation of chalcogenol esters from chalcogenoacetylenes

Cited by 21 publications

References 31 publications

Photocatalytic degradation of methylene blue by TiO2–Cu thin films: Theoretical and experimental study

Photocatalytic degradation of methylene blue by TiO2–Cu thin films: Theoretical and experimental study

Thermal and Solvent Effects On NMR Indirect Spin–Spin Coupling Constants of a Prototypical Chagas Disease Drug

Theoretical Study of Adiabatic and Vertical Electron Affinity of Radiosensitizers in Solution Part 2: Analogues of Tirapazamine

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