In this study the fungicidal activity, expressed as relative inhibition rate, was correlated with trifluoromethyl-1,2,4-triazole derivative descriptors by the Partial Least Squares (PLS) method. For a data set containing 18 structures, previously modeled by the RM1 semiempirical quantum chemical method, various electronic and 0D, 1D, 2D and 3D descriptors were calculated. The test set includes five out of the eighteen Mannich bases containing trifluoromethyl-1,2,4-triazoles. The resultant two-components PLS model had acceptable statistical quality (R²X(Cum) = 0.805, R²Y(cum) = 0.823 and Q²(Cum) = 0.735) for predicting the fungicidal activity of the 1,2,4-triazole derivatives. Specific 1,2,4-triazole structural features supplying information about interatomic distances, topological distances, types of atoms and which encode chemical information influence the fungicidal activity.

The method uB3LYP/6-31g+(d) was used to simulate the reaction of photochemical oxidation of olefins such as ethylene with nitrobenzene and HNO₂ in the triplet state. It is found that photooxidation occurs in two stages. In a first step complex formation of the nitro compound with an olefin has place and in the second step its further degradation to nitrosocompound and ethylene oxide occurs. The energies of activation for each stage of the transformation were determined.

Reaction of substituted acetophenone (hepta-O-acetyl-b-maltosyl)thiosemicarbazones with ethyl bromoacetate was investigated. It’s indicated that the nature of solvents and the catalysts affected the reaction yields, and that the microwave-assisted heating method gave higher yields of products than the conventional heating one. Based on the optimum conditions, ionic liquid [HOCH₂CH₂NH₃⁺]^‒OAc, dried chloroform and microwave-assisted heating, the synthesis of some 2-iminothiazolidin-4-ones containg maltose moiety were synthesized. Their structure have been confirmed by spectral data (FTIR, ¹H NMR, ¹³C NMR and MS).

This work aims to unravel the origin of the positive ortho-effect in solvolysis reactions of hindered arenesulfonyl chlorides. The alcoholysis in methanol, ethanol,  propanol and iso-propanol, at 313 K, of hindered X-ArSO₂Cl (X=4-Me; 4-Br-; H-; 2,4,6‑Me₃-; 2,6‑Me₂‑4-t-Bu-; 2,3,5,6-Me₄-; 2,4,6‑Me₃-3-NO₂-; 2,4,6-i-Pr₃-) was investigated. X-ray analysis was carried out in solid crystals of hindered arenesulfonyl chlorides and arenesulfonates. The hypothesis of C-H···O intramolecular interactions in these compounds was discussed. A S_N2‑like transition state, with nucleophilic assistance of a second alcohol molecule was proposed. Empirical data support the change from nucleophile’s backside attack to frontal attack when moving from unhindered compounds to ortho‑alkyl substituted.

Nonlinear absorption has been investigated by open aperture z-scan in ionic liquids obtained by combination of 1-butyl-3-methyl-imidazolium cations with anions containing a transition metal (Zn) and thiocyanate groups. The laser source was a Ti: Sapphire oscillator (80-fs pulses, λ= 810 nm, repetition rate of 80.75 MHz). This ionic liquid presents quite low heat capacity that favors the development of strong thermal effects at 810 nm. Thermal effects and nonlinear absorption make it a potential material for optical limiting purposes.

A series of substituted benzaldehyde hepta-O-acetyl-b-lactosyl thiosemicarbazones were synthesized by condensation reactions of hepta-O-acetyl-b-lactosyl thiosemicarbazide with corresponding substituted benzaldehydes in the presence of 2-hydroxyethylammonium acetate, [HOCH₂CH₂NH₃⁺]^‒OAc, as catalyst. Structures of thiosemicarbazones were confirmed by spectroscopic (IR, NMR) methods. The ¹H and ¹³C NMR spectra of substituted acetophenone peracetylated b-lactosyl thiosemicarbazones have been recorded and discussed. The magnetic resonance signals in their NMR spectra show the relationships between the structure and positions of the substituted groups by Hammett’s regression. The b anomeric configuration of these thiosemicarbazones was confirmed on the basis of the coupling constant J = 9.5–8.5 Hz between proton NH-4 of thiosemicarbazone bond and proton H-1’ in lactosyl component.

Ionic liquids (ILs) are considered one of the most promising green alternatives to molecular organic solvents. Nevertheless, before a widespread use of these compounds in a determined application, the knowledge of their ecotoxicity and biodegradability must be defined.

In this work the effect of addition of different doses of 1-butil-2,3-dimethylimidazolium trifluoromethanesulfonate, [C₄C₁C₁Im][OTf], on microbial activity of a soil under Pinus pinaster Aiton and on the seed germination of species of P. pinaster , Pinus sylvestris L., Pinus radiata D. Don and Eucalyptus globulus Labill were analyzed. Additionally, seed germination test were also applied to this IL after being subjected to heat treatment.

A microcalorimeter Thermal Activity Monitor (TAM-III) TA-Instruments was used to determine the influence of the addition of four doses (10 %, 25 %, 50 % and 75 %) on the microbial activity of a Galician soil, under P. pinaster. Methodology was widely exposed in previous works [1]. From the data obtained in these experiments, the calculation of microbial growth was performed [2].

Seed germination test of selected species were carried out for several doses of ILs (10 %, 1 %, 0.1 % and 0.01 %). The degradation treatment of the IL was carried out during 24 h in an oven at the temperature of 200 °C. Five replies with 25 seeds per Petri dish were incubated in a Phytotron (Climas AGP890) for every species and treatments. Seeds were maintained for 16 h under light at 24 ^°C and in the dark for 8 h at 16 ^°C during 45 days, when the germination was completed in all the species [3, 4].

Results of soil microbial activity and germination obtained for this IL were compared with the corresponding to other ILs, previously studied in our laboratory.  

Dose of 10 % inhibited totally the germination of the four species and dose of 1 % provoked an important reduction with regard to the control, both, for degraded and no-degraded IL. Nevertheless, in spite of all the doses showed differences on calorimetric parameters with regard to control; only the dose of 75 % does not show soil microbial response.

A task-specific ionic liquid, [bmim]OH, has been found to be a highly efficient catalyst for one-pot three-component coupling of aryl aldehydes, nitromethane, and thiols for the synthesis of β-nitro sulfides in water. The main advantages of the present protocol include the use of inexpensive simple substrates and an ionic liquid as a basic catalyst.

The quantum chemistry study of the hydrogen sulphide photooxidation process in gas phase was performed using density functional theory at the PBE0 6-311++G(d, p) theory level. It was found new perspective reaction pathways. One of them provides a possibility of partial nitromethane regeneration accompanied by nitroso-methane and water formation from radical product of hydrogen addition to nitromethane. This radical product can be obtained in many reaction stages, including new one leading to formation of new reaction product being atomic sulphur. Analysis of thermodynamic and kinetic parameters at standart laboratory conditions (298.15 K,101325 Pa) showed a high probability for mentioned stages to be performed due to low activation energy and negative gibbs energy. Negative enthalpy causes newly found stages to be exothermic.

According to Global Health in 2013, it was estimated that there were 508 000 women deaths in the world in the year 2011 caused by breast cancer. Even though cancer can be treated with different treatments for example: immunotherapy, radiotherapy and chemotherapy surgical operation, this disease continues being a severe medical problem. For that reason it has to be found another methods for cancer treatment. The discovery of new drugs with better activity and less toxicity for the treatment of Breast Cancer is a goal of the major importance. In this sense, theoretical models as QSAR can be useful to discover new anti-breast cancer drugs. For this reason, we developed a new multi-parameter-QSAR (mp-QSAR) model to discover new drugs. However, almost all the computational models known focus in only one target or receptor. In this work, Breast cancer type 1 susceptibility protein, ATP-binding cassette sub-family G member 2, Human breast cancer cell lines, Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3, Nuclear receptor coactivator 3 and STE20-related kinase adapter protein alpha were used as receptor inputs in the model. A linear technique like Linear Discriminant Analysis (LDA) is our statistical analysis, and we compared with others models to seek alternative multi-target models for inhibitors of some of these receptors. In so doing, we used as input Topological Indices, in specific Wiener, Barabasi and Harary indices calculated by Dragon software. These operators quantify the deviations of the structure of one drug from the expected values for all drugs assayed in different boundary conditions or parameters (type of receptor, type of assay, type of target, target mapping). The best model correctly classifies as active compounds 84.00 % and non-active compounds (99.06 %) in the training series. Overall training performance was 95.91%. Validation of the model was carried out by means of external predicting series. Overall predictability performance was 95.52%. The present work reports the attempts to calculate within unified framework probabilities of new anti-Breast cancer drugs.