Photoinduced degradation of indigo carmine: insights from a computational investigation.

In this work, we present a computational investigation on the photoexcitation of indigo carmine (IC). Physical insights regarding IC photoexcitation and photolysis were obtained from a fundamental perspective through quantum chemistry computations. Density functional theory (DFT) was used to investigate the ground state while its time-dependent formalism (TD-DFT) was used for probing excited state properties, such as vertical excitation energies, generalized oscillator strengths (GOS), and structures.

Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone.

In this work, we present a computational investigation on the structure and energetics of eleocarpanthraquinone, a newly isolated polyphenolic anthrone-antraquinone. Properties such as bond lengths, angles, atomic charges, bond dissociation enthalpies (BDEs), and ionization potential (IP) were determined through the use of density functional theory (DFT). The B3LYP and M06-2X exchange-correlation functionals were employed along with the 6-31+G(d,p), 6-31+ +G(d,p), and 6-311+G(d,p) basis sets for performing computations in the gas-phase, water, methanol, and ethanol.

A computational study on the reaction between fisetin and 2,2-diphenyl-1-picrylhydrazyl (DPPH).

The strategy of investigating the antioxidant potential of flavonols through the explicit modeling of chemical reactions (initiated to be employed in a previous work from our group) was taken further in this work. Therefore, a theoretical investigation on the reaction between fisetin and 2,2-diphenyl-1-picrylhydrazyl (DPPH) is presented. All the computations were performed using the density functional theory with the B3LYP functional along with the 6-31G(d,p) basis set.

Are psychogenic nonepileptic seizures risk factors for a worse outcome in patients with refractory mesial temporal epilepsy submitted to surgery? Results of a retrospective cohort study.

Objective: The objective of this study was to verify if the presence of psychogenic nonepileptic seizures (PNES) could be a risk factor precluding corticoamygdalohippocampectomy (CAH) in patients with refractory temporal lobe epilepsy (TLE) and mesial temporal sclerosis (MTS) (TLE-MTS).

Methods: This retrospective cohort study analyzed medical data of patients with refractory TLE-MTS accompanied in a Brazilian epilepsy surgery center. Presurgical psychiatric evaluations were performed using the Diagnostic and Statistical Manual of Mental Disorders (DSM-5) criteria.

Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation.

In this work, we present a computational investigation on the reactions between two well-known antioxidants (quercetin and morin) and 2,2-diphenyl-1-picrylhydrazyl (DPPH). A density functional theory (DFT) approach with the B3LYP functional and the 6-31G(d,p) basis set was used for the simulations. The structural and energetic parameters (Gibbs free-energy, ΔG, and Gibbs free-energy of activation, ΔG) were determined to provide information on the antioxidant activity as well as to evaluate the contributions of each hydroxyl group to the referred property.

Cyanate as an Active Precursor of Ethyl Carbamate Formation in Sugar Cane Spirit.

The thermodynamic and kinetic aspects of ethyl carbamate (EC) formation through the reaction between cyanate and ethanol were investigated. The rate constant values for cyanate ion decay and EC formation are (8.0 ± 0.

Prognostic factors for temporal lobe epilepsy surgery in a tertiary center.

Background: Temporal lobe epilepsy (TLE) represents the most common type of partial epilepsy. Early age of onset, a history of febrile convulsions, epileptiform discharges on electroencephalography, duration of epilepsy, number of generalized seizures and severity of psychiatric disorders are possible prognostic factors in patients with mesial temporal sclerosis. The aim of this study is to review the findings of clinical research, semiotic, psychological, electrophysiological and neuroradiological, and to relate these findings with the prognosis of patients with TLE who underwent anteromedial temporal lobectomy (ATL).

Unexpected NO transfer reaction between trans-[Ru(II)(NO+)(NH3)4(L)]3+ and Fe(III) species: observation of a heterobimetallic NO-bridged intermediate.

The reaction between trans-[Ru(II)(NO(+))(NH3)4(L)](3+), L = ImN, IsN, Nic, P(OMe)3, P(OEt)3, and P(OH)(OEt)2, and the Fe(III) species [Fe(III)(TPPS)], metmyoglobin, and hemoglobin was monitored by UV-vis, EPR, and electrochemical techniques (DPV, CV). No reaction was observed when L = ImN, IsN, Nic, and P(OH)(OEt)2. However, when L = P(OMe)3 and P(OEt)3, the reaction was quantitative and the products were trans-[Ru(III)(H2O)(NH3)4(P(OR)3)](3+) and [Fe(II)(NO(+))] species.

Nitrosyl induces phosphorous-acid dissociation in ruthenium(II).

The trans-[Ru(NO)(NH(3))(4)(P(OH)(3))]Cl(3) complex was synthesized by reacting [Ru(H(2)O)(NH(3))(5)](2+) with H(3)PO(3) and characterized by spectroscopic ((31)P-NMR, δ = 68 ppm) and spectrophotometric techniques (λ = 525 nm, ε = 20 L mol(-1) cm(-1); λ = 319 nm, ε = 773 L mol(-1) cm(-1); λ = 241 nm, ε = 1385 L mol(-1) cm(-1); ν(NO(+)) = 1879 cm(-1)). A pK(a) of 0.74 was determined from infrared measurements as a function of pH for the reaction: trans-[Ru(NO)(NH(3))(4)(P(OH)(3))](3+) + H(2)O ⇌ trans-[Ru(NO)(NH(3))(4)(P(O(-))(OH)(2))](2+) + H(3)O(+).