Journal of Physical and Theoretical Chemistry
Volume:16 Issue: 3, Winter 2020

There are many chemical molecules whose names are Cannabigerol (CBG), cannabidol (CBD), cannabichromene (CBC), tetrahydrocannabivarin (THCV), cannabigerovarinic acid (CBGV) and cannabidiolic acid (CBDA) derived from Marijuana. Theoretical methods were used to compare the chemical and biological activities of the six major molecules. Molecules were compared with their chemical activities using many parameters obtained by Gaussian program. Density functional theory (DFT) calculation of studied molecules are investigated activity of molecules. Then, 13 C and 1 H NMR and UV-vis spectra were obtained. the UV-Vis spectra of these six molecules using the Gaussain software program on the basis set HF / 6-31 ++ g in different solvents whose name are gas (ε = 1), chloroform (ε = 4.711), methanol (ε = 32.613), dimethyl sulfoxide (ε = 46.826), water (ε = 78.355) and n-methyl formamide-mixture (ε = 181.56) phase. Cannabinoids derivatives are a very important drug in the pharmaceutical world Finally, in the molecular docking, the molecules have been studied for their biological activities against Crystal structure of the Deleted in Liver Cancer 1 (DLC1) whose ID is 3KUQ. The obtained parameters from docking were compared molecules.

The applicability of Origanum majorana-Capped Silver nanoparticles synthesis for removing Ni (II) ions from aqueous solutions has been reported. This novel material was characterized by different techniques such as FT-IR, XRD and SEM. The influence of nanoparticle dosage, pH of the sample solution, individual ions concentration, temperature, contact time between the sample and the adsorbent were studied by performing a batch adsorption technique. The maximum removal of 30 mg L-1 of individual ions from an aqueous sample solution at pH 9.0 for Ni (II) ions was achieved within 60 min when an adsorbent amount of 40 mg for Ni (II) ions was used. It was shown that the adsorption of Ni (II) ions follows the pseudo-second-order rate equation, while the Langmuir model explains equilibrium data. Isotherms had also been used to obtain the thermodynamic parameters such as free energy (ΔG0), enthalpy (ΔH0) and entropy (ΔS0) of adsorption. The negative value of (ΔGo, ΔHo and ΔSo) confirmed the sorption process was endothermic reflects the affinity of origanum majorana-capped silver nanoparticles synthesis for removing Ni (II) ions. A maximum adsorption capacity in binary-component system (180.0 mg/g for Ni (II) ions).

The purpose of the present research work is prediction of electronic and physico-chemical properties of the novel medicinal compound Ticagrelor (AZD6140) using density functional theory (DFT) method. Firstly, its molecular structure was optimized at B3LYP/6-311++G(d,p) basis set of theory at room temperature. The global reactivity indices used to study the reactivity and stability of the title molecule. These indices showed it is a more stable molecule and has low reactivity. On the other hand, the molecular electrostatic potential (MEP) graph indicates the hetero-atoms (N, F, S and O) of the molecule can interact with residues of the receptor. The molecular docking analysis data indicates the P2Y12 residues containing Lys 232, Lys 125, Thr 126, Glu 215, Arg 231, Ile 212, Asn 235, Thr 127, Lys 233, Arg 128, Tyr 123 and Lys 237 are the main amino acids which participate in the ligand-receptor complex formation. Evaluation of intramolecular bonds shows that the steric interactions play the main role in the ligand-receptor complex formation.

To detect POCl3 molecule, adsorption phenomena of this molecule on the pure, Al- and Si-doped BN sheet surfaces were investigated via density functional theory (DFT) approach. The most stable adsorption complexes, including POCl3/BN (O-B), POCl3/Al-BN (O-Al), and POCl3/Si-BN (O-Si), were predicted with the adsorption energies of about -8.64, -37.01 and, -62.01 kcal mol-1, respectively. Upon the adsorption process, the computational parameters indicated that the interaction of POCl3 with Si-BN sheet was highly strong energetically, rationalizing more reactivity of the Si-BN to POCl3, which led to the dissociation of this toxic molecule into the lower toxicity fragments with less harm to environmental protection. However, very strong interactions are not propitious in the sensing performance because of the high recovery time of the sensor. Based on the density of states (DOS) analysis, it was also revealed that the electronic sensitivity of the Al-BN sheet to POCl3 increased with a significant variation by about -27.99% in the HOMO/LUMO energy gap. These changes are confirmed by the large electron charge transfer (QT) from POCl3 molecule to the sheet surface and appearance the electronic new states within the energy gap (Eg). As a result, the changes in the electronic conductivity of the sheet create an electrical signal in the electronic circuit for detecting POCl3 in the surrounding. Therefore, Al-BN possesses a more efficient function as a potential resource in the gas sensors.

Quantitative Structure-Property Relationship (QSPR) models for modeling and predicting thermodynamic properties such as the enthalpy of vaporization at standard condition (ΔH˚vap kJ mol-1) and normal temperature of boiling points (T˚bp K) of 57 mono and Polycyclic Aromatic Hydrocarbons (PAHs) have been investigated. The PAHs were randomly separated into 2 groups: training and test sets. A set of molecular descriptors was calculated for selected compounds using the Dragon software. The Genetic Algorithm (GA) method and backward stepwise regression were used to select the suitable descriptors. Multiple Linear Regression (MLR) technique was used to obtain a linear relationship between descriptors and chemical properties. The predictive ability of the GA-MLR models was implemented using squared cross-validation and external validation methods. The aforementioned results and discussion lead us to conclude that the training set models established by GA-MLR method have good correlation of thermodynamic properties, which means QSPR models could be efficiently used for estimating and predicting of the above mentioned properties of the mono and PAHs.

heavy metals, as gamma alumina nanoparticles pollutants, in water resources. Therefore, the purpose of this paper was to evaluate the removal of copper (II) ions from aqueous solutions using gamma alumina nanoparticles as a adsorbent. Batch adsorption studies carried out to study various parameters included contact time, initial concentration of copper (II) ions, pH, and gamma alumina nanoparticles dosage. The concentration of copper (II) ions was measured using a UV-vis Spectrophotometer at the wavelength of 390 nm. Freundlich and Langmuir isotherms were used to analyze the isotherm. Maximum adsorption took place at pH=6 for the gamma alumina nanoparticles adsorbent and the adsorption value was reduced with decrease of pH. It was found that Langmuir isotherm is well fitted with our data. According to Thermodynamic analysis, the process endothermic and natural (ΔHo= 94895.996 J.mol-1and ΔSo= 320.230 J.mol-1K-1).