Study of the molecular structure and chemical reactivity of pinocembrin by DFT calculations

Vargas-Sánchez, Rey David; Mendoza–Wilson, Ana María; Balandrán‐Quintana, René Renato; Torrescano-Urrutia, Gastón Ramón; Sánchez-Escalante, Armida

doi:10.1016/j.comptc.2015.01.014

Cited by 69 publications

(18 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In addition, hardness (ŋ) can be calculated using the Koopmans' theorem [35] as: ŋ = (E LUMO − E HOMO )/2. Softness (S) [35] and electrophilicity (ω) [35] are described as the subsequent equations, respectively.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

Rad

Kashani

2015

Applied Surface Science

View full text Add to dashboard Cite

Section: Methodsmentioning

confidence: 99%

“…This calculation has been done by NBO analysis and the results were compared to Mullikan charge analysis. Chemical potential ( ) is defined based the subsequent equation [35]:…”

Section: Methodsmentioning

confidence: 99%

Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

Rad

Kashani

2015

Applied Surface Science

View full text Add to dashboard Cite

“…These results were compared with the experimental X-ray crystallography data Refs. [31][32][33][34][35]. The standard error of the differences between the experimental and the calculated bond lengths and bond angles was very low (<0.005 Å), which confirm good structural reproduction in all molecules evaluated.…”

Section: Molecular Structural Propertiesmentioning

confidence: 82%

Antiradical potential of phenolic compounds fingerprints of propolis extracts: DFT approach

Vargas-Sánchez

Mendoza–Wilson

Torrescano-Urrutia

et al. 2015

Computational and Theoretical Chemistry

Self Cite

View full text Add to dashboard Cite

“…Generally, it determines the resistance to change in the electron distribution in a collection of nuclei and electrons. 40,41 The chemical hardness for all the investigated trans-platinum(II) complexes is relatively the same. The electrophilicity index, which is a measure of the electrophilicity (tendency to accept electrons) of the chemical species, [42][43][44][45] is obtained from Equation 3:…”

Section: Methodsmentioning

confidence: 95%

An investigation of comparative substitution behavior of bifunctional trans‐platinum(II) complexes with symmetric and asymmetric alkylamine ligands

Olusegun

Reddy

Jaganyi

2020

Int J of Chemical Kinetics

View full text Add to dashboard Cite

This study was undertaken to investigate the comparative substitution behavior of mononuclear trans-platinum(II) complexes with symmetric and asymmetric amine ligands. The rate of substitution of the aqua moeities from the complexes trans-[Pt(NH 3) 2 (H 2 O) 2 ](ClO 4) 2 (tPt), trans-[Pt(NH 3)(NH 2 C 2 H 5)(H 2 O) 2 ] (ClO 4) 2 (tPt2H 2 O), trans-[Pt(NH 3)(NH 2 C 3 H 7)(H 2 O) 2 ](ClO 4) 2 (tPt3H 2 O), [trans-Pt(OH 2) 2 (NH 2 CH 3) 2 ](ClO 4) 2 (tPtM), and [trans-Pt(OH 2) 2 {NH 2 CH(CH 3) 2 } 2 ] (ClO 4) 2 (tPtR), by three nucleophiles, namely thiourea (TU), 1,3-dimethylthiourea (DMTU), and 1,1,3,3-tetramethylthiourea (TMTU) was studied under pseudo-first-order conditions as a function of concentration and temperature by stopped-flow spectrophotometry. All the substitution reactions of each of the trans-platinum(II) complexes proceeds by a stepwise mechanism involving rate-determining substitution of the first aqua ligand followed by a fast second substitution step, without any intermediates formed. The reactions were second order overall (rate = k obs [complex] where k obs = k 2 [nucleophile]), first order in both [complex] and [nucleophile]. The reactivity of the complexes was essentially governed by both steric and electronic factors. Comparing the second-order rate constants for the substitution reactions of the mononuclear diaqua trans-platinum(II) complexes with the thiourea-based nucleophiles, the observed trend follows: tPt > tPt2H 2 O > tPtM > tPt3H 2 O > tPtR. This reactivity trend is consistent with the pK a values obtained for the first deprotonation step. The reactivity of the nucleophiles with the complexes decreases with an increase in steric demand in the following order: TU > DMTU > TMTU. The low positive values of activation enthalpy and large negative values of activation entropy indicate an associative mechanism of substitution in all the complexes. The computational modeling using density functional theory calculations was employed to provide theoretical interpretation of kinetic data.

show abstract

Study of the molecular structure and chemical reactivity of pinocembrin by DFT calculations

Cited by 69 publications

References 37 publications

Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

Antiradical potential of phenolic compounds fingerprints of propolis extracts: DFT approach

An investigation of comparative substitution behavior of bifunctional trans‐platinum(II) complexes with symmetric and asymmetric alkylamine ligands

Contact Info

Product

Resources

About