Main Group Chemistry - Volume Pre-press, issue Pre-press

Authors: Khaleghian, Mehrnoosh | Sheikhi, Masoome | Shahab, Siyamak | Yahyaei, Hooriye | Ahmadianarog, Mahin

Article Type: Research Article

Abstract: The adsorption of the dibenzothiophene (DBT) molecule upon the boron nitride nanosheet (BNNS) was discussed using the DFT method by M062X/6-311 + G* level of theory in the water solvent. The results of thermochemical parameters display the interaction of the DBT with BNNS is a spontaneous and exothermic process. The UV/Vis absorption analysis was carried out to predict the changes that occurred during the adsorption of the DBT upon the BNNS. Based on the FMO analysis, the value of the energy gap (Eg) of the BNNS reduced after the interaction of the DBT with the BNNS. The negative value of ΔN (-0.0048) …of the DBT@BNNS complex confirms the charge transfer from DBT to the BNNS which is inconsistent with the results of the NBO analysis. QTAIM analysis displays an electrostatic interaction between BNNS and DBT. According to the results of NICS calculations, after the interaction of DBT with BNNS, all three rings A, B, and C of DBT have become more aromatic and stable in the presence of the nanosheet magnetic field. We hope that our findings can be used for modeling and designing a suitable adsorbed for the adsorptive desulfurization process. Show more

Keywords: Dibenzothiophene, boron nitride nanosheet, adsorption, DFT, QTAIM

DOI: 10.3233/MGC-230002

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-14, 2023

Authors: Bhardwaj, Sachin | Choudhary, Vineet Kumar | Pundeer, Mamta | Sharma, Neeraj

Article Type: Research Article

Abstract:  New di-and tri- n-butyl tin(IV) hydroxamate complexes of composition [n-Bu2 Sn(C6 H3 (3-NH2 )(4-Cl)CONHO)2 ](I) and [n-Bu3 Sn(C6 H3 (3-NH2 )(4-Cl)CONHO)] (II) have been synthesized by the reactions of n-Bu2 SnCl2 and n-Bu3 SnCl with potassium 3-amino-4-chlorido benzohydroxamate(KHL) in predetermined metal:ligand 1:2 and 1:1 molar ratios respectively in MeOH+THF solvent medium and characterized by physiochemical, spectroscopic (IR,1  H and 13  C NMR) studies and mass spectrometry. The bidentate nature of hydroxamate ligand involving bonding through carbonyl and hydroxamic oxygen atoms (O,O coordination) has been inferred from IR spectra. The distorted octahedral and trigonal bipyramidal geometry around tin for (I …) and (II ) respectively have tentatively been proposed. The electrochemical behavior of complexes studied by cyclic voltammetric technique has shown two electron tin metal centered reductions. The in vitro antibacterial activity of (I) and (II) assayed against pathogenic gram -ve bacteria E.coli , P.aeruginosa ; gram +ve bacteria S.aureus, B.cereus by MIC method has revealed these to be promising antibacterial agents relative to parent ligand. Show more

Keywords: Di- and tri n-butyltin(IV) complexes, 3 -amino 4 -chlorido benzohydroxamic acid, in vitro antibacterial activity

DOI: 10.3233/MGC-220066

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-12, 2023

Authors: Ghiasi, Reza | Valizadeh, Alireza | Pasdar, Hoda

Article Type: Research Article

Abstract:  In this work, we reported isotopic effect in H2 @X12 N12 and H2 O@X12 N12 (X = B and Al) molecules at LC-ωPBE/6-311 G(d,p) level of theory. Zero-point energies values (ZPEs) of H2 , H2 O, H2 @X12 N12 and H2 O@X12 N12 molecules were calculated. Isotopes influenced the excess energies attained by molecules due to compression. The changes in ZPE of H2 @X12 N12 and H2 O@X12 N12 and those isotopic molecules intensely surpass those of the H2 and H2 O molecules, subsequent in the great deuterium and tritium isotope effects. The excess of compression …energy (Δ ɛ ) obtained by the molecule under compression was sensibly, about 5.00–2.60 (X = B) and 1.48–2.63 (X = Al) kcal/mol. Larger kH /kD and kH /kT values were found in the presence of X = B than X = Al. These outcomes were recommended as a probe for analysis molecular compression of enzymatic positions; they may be significant for exploring extremely great experimental isotope effects in various enzymatic reactions, where they were ascribed to the tunneling. Show more

Keywords: B12N12 and Al12N12 nano-cages, isotopic effect, compression

DOI: 10.3233/MGC-230074

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-8, 2023

Authors: Chandra, Dinesh | Sahu, Anupam | Kannaujiya, Aryan | Kumar, Brijesh

Article Type: Research Article

Abstract: This research paper discusses the performance enhancement techniques of multi-layered OLED structures. OLED’s electrical behaviour is evaluated using an analytical model using benchmarked industry-standard Atlas 2-D numerical device simulator. It highlights the extraction of emission and charge transport phenomena and charges injection role. Multilayer OLED device has been investigated by extracting the key performance parameters, including the current density and luminescent power as a function of anode voltage. There is an improvement of 15% in the current density. Furthermore, this work has proceeded with internal analysis and using a mathematical model, where the electric field, total current density, electron and …hole concentration, and internal device parameters have been extracted to understand the performance of OLED devices better. Additionally, the internal physics and behaviour of the device have been studied in terms of Langevin recombination. Internal analysis is performed by making cutlines in a vertical fashion so that device physics and the process occurring in the internal part can be clearly understood. The OLED device behaviour analysis is performed using the industry standard state of art device simulation tool. Show more

Keywords: Organic light-emitting diode (OLED), Hole block layer (HBL), Current Density (CD), Luminescent power, Electron block layer (EBL)

DOI: 10.3233/MGC-220060

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-9, 2023

Authors: Karamjavan, Mahsa Mahmoudi | Sefidan, Alireza Monadi | Noei, Maziar

Article Type: Research Article

Abstract: Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the …laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm. Show more

Keywords: Mercaptopurine, NMR, NBO, UV-Vis, DFT

DOI: 10.3233/MGC-220087

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-6, 2022

Article Type: Retraction

DOI: 10.3233/MGC-220950

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-1, 2022

Article Type: Retraction

DOI: 10.3233/MGC-220954

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-4, 2022

Article Type: Retraction

DOI: 10.3233/MGC-220951

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-1, 2022

Article Type: Retraction

DOI: 10.3233/MGC-220952

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-1, 2022

Authors: Tripathi, Amit K. | Singh, Priyanka | Butcher, Ray J. | Bera, Jitendra K. | Singh, Puspendra

Article Type: Research Article

Abstract:  The synthesis and single crystal X-ray studies of bis (trimethylsilylmethyl) telluriumdiiodide was studied through an insertion route with quantitative yield. This molecule was characterized with the help of 1 H NMR, elemental analysis and single-crystal X-ray studies. The new crystalline molecule provides a supramolecular synthon in crystal lattices of tellurium(IV) diiodide showing 2d synthons associated with the help of C-H - - - I interactions.

Keywords: Organotellurium, tellurium powder, insertion, trimethylsilyl, single crystal X-ray studies

DOI: 10.3233/MGC-230101

Citation: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-8, 2024