Search

The one dimensional polymer complex (C9H15N3)[CdCl4], was synthesized and characterized by X-ray crystallography, FT-IR vibrational, and thermal analysis, UV–Visible and photoluminescence (PL) spectroscopic investigations. The crystal structure crystallizes in the monoclinic space group C2/c with Z = 4. The experimental geometric data of the crystalline molecule and the results of density functional theory (DFT) generated utilizing computational methods at DFT/ωB97XD and DFT/B3LYP-D3/Gen/6-311++G(d, p)//LanL2DZ levels of theory were compared. Significantly, in order to reveal the vibrational modes of the named chemical, the Infrared and Raman spectra were registered. Then, 13C and 113Cd solid-state NMR was employed to characterize this hybrid material using a polar solvent to conduct an investigation of the optical characteristics for the UV–visible range. Consequently, utilizing the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO–LUMO) calculations, the molecule's energy gap (Eg) was determined. More so, the PL tests revealed two peaks at about 400 and 423 nm while the Hirshfeld surface (HS) analysis and DFT calculations were also carried out to acquire insight into the role of weak molecular interactions in the complex that affect the self-assembly process and crystal packing. In addition, molecular docking experiments with the 6U3Y, 1SAX, and 2D45 receptors reveal ideal postures with intriguing binding affinities of −5.2, −5.6, and −5.7 kcal.mol−1, respectively. Lastly, thermo-differential analysis techniques (DTA) and thermogravimetric analysis techniques (TGA) were used to account for the thermal degradation of the current complex. [ABSTRACT FROM AUTHOR]

The rising costs of lithium and other versatile metals which are of electrochemical importance have sprouted concerns in the electrochemical world. Sodium and sodium-ion batteries have been found to re-emerged as a candidate for medium- and large-scale stationary energy storages. This is due to the elevated involvement in renewable energy sources that provide intermittent power which needs to be load leveled. In view of this reality, the electronic structure investigations and the electrochemical mechanistic performances of Al12N12, Mg12O12, Ca12O12, and C23N nanocages as potential energy storage materials are reported herein based on density functional theory (DFT) calculations at the M06-2X/6–311 + G(d,p) level of theory. From electronic properties, Na@C23N was observed to have the higher energy gap of 4.06 eV, meanwhile Na@Mg12O12 had the least energy gap of 2.60 eV, indicating higher stability and reactivity of the system compared to its counterpart. The higher electron density was observed from Na@Al12N12 having 0.30 a.u. From the electrochemical studies, Na+@C23N had the higher Gibbs free energy (ΔGcell) of − 159.63 kcal/mol which conformed with the reactivity index of the system. The higher Vcell value of 6.92 V was observed from Na+@C23N system. The mechanistic studies provided herein indicated that the modeled systems specifically Na+@C23N are promising anode material for sodium-ion battery application. [ABSTRACT FROM AUTHOR]

This research is focused on the sensor properties of pure and X-decorated (X = B , N, P and S) magnesium oxide (Mg 1 2 O 1 2 ) nanocages for melamine (C3H6N6) molecule detection using density functional theory (DFT) electronic structure approach. Comparative adsorption study was carried out on four distinct computational models of hybrid functionals: ω B97XD, PBE0-D3BJ, M062X-D3BJ and DSDPBEP86 with the double-hybrid (DSDPBEP86), being the superior model at the fifth rung of the Jacobi's ladder, was used as the reference. The atoms-in-molecule (AIM), alongside with the non-covalent interactions (NCIs) as visual extension had been utilized in the study of weak interactions and to affirm the degree of interactions between the clusters and the toxin. In all cases, this study suggests that the adsorption phenomena are best described as chemisorption due to the negative adsorption enthalpy observed. The mean absolute deviation (MAD) and root mean square deviation (RMSD) statistical approaches suggest the behavior of the possible adsorptions to be ranked as follows: PBE0-D3BJ (first rank), ω B97XD (second rank) and finally, M062X-D3BJ (third rank) with (MAD = 0. 7 8 4 6 , 0.7870 and 0.8402) and (RMSD = 0. 8 9 2 4 , 0.8946 and 0.9560), respectively. These results are consistent with those of the topological and the sensing parameters, hence, arriving at a conclusive scientific report that Mg 1 2 O 1 2 and Mg 1 2 PO 1 1 surfaces exhibit relatively better sensing performances for the trapping of melamine (MB). Investigation has been carried out on the sensor properties of pure and X-decorated (X = B, N, P and S) magnesium oxide (Mg12O12) nanocages for melamine (C3H6N6) molecule detection using density functional theory (DFT) approach. To get the best adsorption model, comparative adsorption study was carried out on four distinct computational models of hybrid functionals: ωB97XD, PBE0-D3BJ, M062X-D3BJ, and DSDPBEP86 with the double-hybrid (DSDPBEP86), being the superior model at the fifth rung of the Jacobi's ladder, used as the reference. Due to the negative adsorption enthalpy observed, the adsorption phenomena are best described as chemisorptions. [ABSTRACT FROM AUTHOR]

This research is focused on the sensor properties of pure and X-decorated (X = B , N, P and S) magnesium oxide (Mg 1 2 O 1 2 ) nanocages for melamine (C3H6N6) molecule detection using density functional theory (DFT) electronic structure approach. Comparative adsorption study was carried out on four distinct computational models of hybrid functionals: ω B97XD, PBE0-D3BJ, M062X-D3BJ and DSDPBEP86 with the double-hybrid (DSDPBEP86), being the superior model at the fifth rung of the Jacobi's ladder, was used as the reference. The atoms-in-molecule (AIM), alongside with the non-covalent interactions (NCIs) as visual extension had been utilized in the study of weak interactions and to affirm the degree of interactions between the clusters and the toxin. In all cases, this study suggests that the adsorption phenomena are best described as chemisorption due to the negative adsorption enthalpy observed. The mean absolute deviation (MAD) and root mean square deviation (RMSD) statistical approaches suggest the behavior of the possible adsorptions to be ranked as follows: PBE0-D3BJ (first rank), ω B97XD (second rank) and finally, M062X-D3BJ (third rank) with (MAD = 0. 7 8 4 6 , 0.7870 and 0.8402) and (RMSD = 0. 8 9 2 4 , 0.8946 and 0.9560), respectively. These results are consistent with those of the topological and the sensing parameters, hence, arriving at a conclusive scientific report that Mg 1 2 O 1 2 and Mg 1 2 PO 1 1 surfaces exhibit relatively better sensing performances for the trapping of melamine (MB). Investigation has been carried out on the sensor properties of pure and X-decorated (X = B, N, P and S) magnesium oxide (Mg12O12) nanocages for melamine (C3H6N6) molecule detection using density functional theory (DFT) approach. To get the best adsorption model, comparative adsorption study was carried out on four distinct computational models of hybrid functionals: ωB97XD, PBE0-D3BJ, M062X-D3BJ, and DSDPBEP86 with the double-hybrid (DSDPBEP86), being the superior model at the fifth rung of the Jacobi's ladder, used as the reference. Due to the negative adsorption enthalpy observed, the adsorption phenomena are best described as chemisorptions. [ABSTRACT FROM AUTHOR]

This study focused on the potential of aluminum nitride (Al 12 N 12 ) and aluminum phosphide (Al 12 P 12 ) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of -1.210 eV and higher reduction potential of -6.791 kcal/mol compared to the sodium and potassium ion batteries with binding energies of -0.749 and -0.935 eV and reduction potentials of -6.414 and -6.513 kcal/mol, respectively, using Al 12 N 12 material. However, in Al 12 P 12 , increases in the binding energy and reduction potential were observed in the K-ion battery with values -1.485 eV and -7.535 kcal/mol higher than the Li and Na ion batteries with binding energy and reduction potential -1.483, -1.311 eV and -7.071, -7.184 eV, respectively. Finally, Al 12 N 12 and Al 12 P 12 were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)