Iraqi National Journal Of Chemistry

Hydrochemical assessment of groundwater was carried out to characterize, classify
groundwater and evaluate its suitability for drinking ,irrigation and industrial use in
Safwan-Zubair area of south Iraq. Groundwater samples were collected during wet
(October ,2016) and dry (April ,2017) seasons from 58 of operated wells (hand dug or
tube) for rural water supply using standard sampling procedures. The water samples
were analyzed for pH, major ions, total dissolved solids and electrical conductivity
(EC), using standard methods. . It was established that groundwater is neutral to
alkaline and. The six groundwater types represent (Na2SO4) ,(NaCl),( CaCl2), (MgCl2)
,(CaSO4) and (MgSO4) for both periods. The relative concentrations such as Ca/Mg,
Na/Cl, Cl/(HCO3+CO3) and base exchange index are used to assess the salinity of
groundwater in the study area. This study shows the origin of the water is Marine
except well No.8 where is Metrologic. Hydrographical methods (i.e. Schoeller
diagram) and AqQA software geochemical modeling program were used to
characterize the groundwater quality. Analytical results of groundwater quality in
Safwan-Zubair area indicated that the order of abundance of cation concentration
were Ca > Mg < Na+ K and Na+ K > Mg > Ca in dry and wet seasons respectively
while those of the anions were Cl > SO4 > HCO3 + CO3 in both seasons .
Groundwater from Safwan-Zubair area was largely supersaturated with respect to
both calcite and aragonite , However, the calculated PCO2 values suggested that the
groundwater system was open to soil CO2 and that there was possibility of degassing
of CO2 during flow, which could increase the pH and subsequently result in the
supersaturation of calcite in both districts. Groundwater water samples were stable
towards calcite and aragonite stability field. This suggested that equilibrium of the
groundwater with silicates is an important indicator of the hydrogeochemical
processes behind groundwater quality in the study area. According to the available
standards, the present study samples were unsuitable for drinking purposes but
adequate for irrigation purposes depending on Electrical conductivity, soluble sodium
percentage (SSP), total dissolved solids (TDS), sodium adsorption ratio (SAR),
Kelly’s ratio (KR), permeability index (PI) and Magnesium ratio (MAR) values. The
values of SAR ,PI , SSP , KR and MAR indicated excellent, good and permissible
quality of water for irrigation uses. However, samples with unsuitable SAR (89%
during wet season ), doubtful to unsuitable PI (76%during dry season ) , unsuitable
KR (25% during wet season )

The effect of some inorganic ions (nitrogen & phosphatase), dried domestic food
residues (Fig fruit residues, Bean husks, Pea husks, Pomel husks) and some industrial
wastes (Molasses - Olive sludge (solid waste of olive presses) On the weight of biomass developing in olive oil wastewaster OMW1, which is encrusted with Geotricum
threads and extended with water extracts by 75:25 (OMW1: Aqueous extract of
residues at concentration 1%,4%,7%,10%).
Nitrogen compounds had a significant effect on the increase in the mass of
developing fungi compared to the control (distilled water distillation) as blank
1.0334gr/300ml dry weight where The concentration of Peas, Beans and molasses
were effective at concentration (10-7), 4% and 10% respectively, with the mass
increasing to 1.5346gr/300ml dry weight of Peas, 2.342gr/ 300ml dry weight of Beans
and 2.5893gr/300ml of molasses. The rest of the water extracts (Phosphate
compounds - Pomela husks - Fig) showed no apparent effect while sludge had a
disincentive to the growth of bio-mass. (2.41g wet mushroom weight is equivalent to
0.03g dry weight) the effect of these extracts on the protein content of the biomass,
Nitrogen compounds, Peas and Beans husks had a positive effect of 40% at 2.7% for
Nitrogen and 30% at concentration greater than 7% for Peas and 25-20% at
concentration greater than 4% For the bean extract, while the rest of the extracts
(Phosphates, Pomela, Figs and Sludge) did not have any obvious effect.

The conformational behavior of tetrafluorohydrazine was studied inside C60 fullerene using density functional theory
with PBE_3ζ basis set, a notable change in bond length, bond angle, and the dihedral angle was detected, the required energy for rotation about F-N-N-F also changed. The molecular parameter and rotation energy for all conformers were calculated, reported and investigated.

1H-indole-3-carbaldehyde (A) and its enol-tautomer, (Z)-indol-3-ylidenemethanol (B) have been
examined using B3LYP/6-311++G(d,p), M06/6-311++G(d,p), wB97xD/6-311++G(d,p) and
MP2/6-311++G(d,p) methods. The EHOMO, ELUMO, Δ(EHOMO-LUMO), dipole moment, softness (σ),
chemical hardness (η), chemical potential (µ), ionization potential (IP), electron affinity (EA),
nucleophilicity index (ω) and thermodynamic parameters were calculated and discussed. The
band gap revealed that compound A would be hard, more stable thermodynamically and less
labile than B. This this was in agreement with the total energy, chemical hardness and chemical
softness calculated for the compounds. The Molecular electrostatic potential (MEP) map showed
that N-H hydrogen and carbonyl oxygen are the most plausible potential site for nucleophilic
(blue color) and electrophilic (red color) activities for compound A. For compound B, O-H
hydrogen and N of indole are most plausible site for nucleophilic and electrophilic activities.
Critical analysis of the charge population distributions shows that charge distributions respond
more to the basis sets rather than the computational methods used for the calculations.

Novel complexes of biological important activity were prepared by coordination of Mn(II)
or Cr(II) metals with the ligand of Aspirin and Paracetamole mixture
L = Aspirine(Asp) and Paracetamole(Parac) in 1:1:1 for the former and 1:1:2 molar ratio for
the later.
The metal ions were tetrahedral and octahedral bonded to the ligand in the complexes
respectively. Aspirin coordinate through the carbonyl oxygen of the carboxyl and the ester
groups, while paracetamol coordinate through the oxygen of the hydroxyl and the
amide groups Complexes have been synthesized by conventional direct reaction in neutral
medium and the products have the general formula [M(Asp/ Par]Cl2and [M2(Asp)2/ (Par)2]Cl2
respectively.
Physical measurements including IR and UV / Visible spectra, CHN analysis and molar
conductivity measurements showed these geometries around the metals. The geometry (three
dimensional structure) of complex (I and V) as representative of these complexes at
minimized energy was established by chem.3D Ultra; molecular modeling and analysis
confirmed the suggested structure tetrahedral and octahedral.