We investigated the quantitative structure-activity relationships between hemolytic activity (log 1/H(50)) or in vivo mouse intraperitoneal (ip) LD(50) using reported data for α,β-unsaturated carbonyl compounds such as (meth)acrylate monomers and their (13)C-NMR β-carbon chemical shift (δ). The log 1/H(50) value for methacrylates was linearly correlated with the δC(β) value. That for (meth)acry...

In this work the properties of activated carbon obtained from macauba endocarp were evaluated, an agro-industrial waste widely produced in Brazil. This material was applied to remove herbicide atrazine, emerging pollutant. The biochar it by vacuum pyrolysis (temperatures 400 °C and 600 °C; heating rates 10 50 min?1) with K2CO3. characterizations materials performed elemental analysis (CNHO), im...

In the present work, the regioselectivity for a series of Diels–Alder reactions (4 reactions) has beenstudied using hardness, electrophilicity and polarizability of products.Furthermore,thermodynamicand kinetic calculations have been done. In all results predicted pararegioisomer is more favorableregioisomerinthese investigated reactions.All calculations have been done at the DFT-B3LYP/6-31G(d)...

This study permits to explore the interactions involved in Lewis acid (AlH3) and bases: CO; H2O; NH3; PH3; PC13; H2S; CN–; OH–; O2–2; F–; N(CH3)3; N2; N2H4; N2H2; C5H5N; C6H5-NH2. By means of DFT theory calculations with B3LYP functional using 6-31G(d,p) basis set order check effects both donor acceptor establishment different adducts we focused mainly on calculation energetic gap ∆EHOMO-LUMO, ...

In the present study, 2-(p-tolyl)-2,3-dihydro-1H-perimidine (TDHP) is synthesized from 1,8-naphthalenediamine and 4-methylbenzaldehyde by embedding a one-carbon unit between nitrogen followed ring closure using green chemistry approach. 1H NMR 13C spectral techniques were used to validate structure of TDHP. The perimidine TDHP studied density functional theory (DFT) provide valuable insights in...

This paper deals with the evaluation of lipophilicity expressed by logPow parameter ten barbiturate derivatives generally used as sedative-hypnotics based on Density Functional Theory (DFT) calculations. All geometry optimizations and frequency calculations have been carried out using DFT/B3LYP/ 6-311++G (d,p) basis set in gas phase also water n-octanol phases. Gibbs free energies solvation for...

The aim of this work was to scrutinize the physiochemical properties a new pyridazin-3(2H)-one derivative with potential pharmaceutical effectiveness via density functional theory (DFT) and molecular docking analysis. compound 2-(2-(4-fluorophenyl)-2-oxoethyl)-6-methyl-5-(4-methylbenzyl)pyridazin-3(2H)-one (FOMMP) synthesized characterized by FT-IR, UV-Vis, 1H-NMR, 13C-NMR, ESI-MS, single-cryst...