The aromaticity and CDFT properties of naphthalene and its aza-derivatives were theoretically investigated using density functional theory (DFT) electronic structure method. The reactivity and chemistry
Four novel reactive azo-dyes were experimentally synthesized from p-aminobenzaldehyde, 4-amino-3-nitrobenzaldehyde, and aniline through series of condensation and coupling reactions, and their properties were assessed for possible application in dye-sensitized solar cells.
The geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16 software package. The theoretical computation for the geometry optimization, NBOs, and the molecular docking interaction was conducted using Density Functional Theory with B3LYP/6-31+G(d,p), NBO program, and AutoDock Vina tools respectively. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals (NBOs) of these mycotoxins have also been computed and predicted. Interestingly, among the mycotoxins investigated, aflatoxin G1 is seen to give the strongest stabilization energy while Zearalenone shows the highest tendency to accept electron(s) and emodin, an emerging mycotoxin gave the best binding pose within the androgen receptor pocket with a mean binding affinity of -7.40 kcal/mol.
The purpose of this research is to develop new polymeric composite materials from the flamboyant pod (Delonix Regia), an agricultural waste, with polyester as a matrix and to investigate their properties and application areas.The flamboyant pod particles of 75 μm were incorporated into the polyester resin with different loadings of 10, 20, 30, 40, and 50 wt%. The influence of the pod particles on mechanical and morphological properties was determined and investigated. The results showed that 10 wt.% gave the best results for tensile, impact, and flexural properties with values of 40.6 MPa, 4.6 kJ/mm 2 , and 86.82 MPa respectively, the values are however lower than the unfilled. The hardness properties increased with increasing filler loadings with values from 23.8 HV -32.7 HV for 10 wt% -50 wt% respectively. The micrographs of the fractured impact samples confirmed the 10 wt% filler loading having the best properties with homogenous dispersion of the flamboyant pod particles (FPP) within the polyester resin. It can be concluded that lightweight composites with reasonable properties have been developed at 10 wt % loading which is suitable for non-load bearing and indoor applications in the automotive and building industries as partition tops, walls, and boards owing to their saturation in water after 30 days of immersion. The flamboyant pod material can be further explored for added values with tougher polymer matrices.
In this study, (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite), a cyanurated H-acid (CHA) azo dye, was synthesized and characterized using FT-IR spectrophotometer and GC-MS spectroscopy. A density functional theory (DFT) based B3LYP and CAM-B3LYP method with 6–311 + G (d,p) basis set analysis was computed for HOMO-LUMO, natural bonding orbitals (NBO), UV-Vis absorptions and excitation interactions, in order to understand its molecular orbital excitation properties. A low Energy gap (Eg) of 2.947 eV was obtained from the molecular orbital analysis, which showed that HOMO to LUMO transition is highly feasible; hence CHA is adequate for diverse electronic and optic applications. Studies of the first five excitations (S0 → S1/S2/S3/S4/S5) of CHA revealed that S0 → S1 and S0 → S3 are π → π* type local excitations distributed around the –N=N– group; S0 → S2, a Rydberg type local excitation; S0 → S4, a highly localized π → π* excitation; while S0 → S5 is an n → π* charge transfer from a benzene ring to –N=N– group. From NBO analysis, we obtained the various donor–acceptor orbital interactions contributing to the stabilization of the studied compound. Most significantly, some strong hyper-conjugations (n → n*) within fragments, and non-bondingand anti-bonding intermolecular (n → n*/π* and π → n*/π*) interactions were observed to contribute appreciable energies. This study is valuable for understanding the molecular properties of the azo dyes compounds and for synthesizing new ones in the future.
This study explains the vibration and interaction of p-xylene and effect of three elements (fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of four, compounds p-xylene (PX); 3,6-diflouro-p-xylene (DFPX); 3,6-dichloro-p-xylene (DCPX) and 3,6-dibromo-p-xylene (DBPX) has been explained extensively using theoretical approach. Vibrational energy distribution analysis (VEDA) software was used to study the potential energy distribution (PED) analysis, bond length, bond angles and dihedral angles of PX, DFPX, DCPX, DBPX after optimization with GAUSSIAN 09 software. The trend in chemical reactivity and stability of the studied compounds was observed to show increasing stability and decreasing reactivity moving from DBPX, DCPX, DFPX to PX and this was obtained from the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) values. Our results show that PX is the best electron donor (best nucleophile) while DBPX is the best electron acceptor (the best electrophile). We also observed that the substituted halogen increases the value of the bond angles but the effect is reduced as the size of the halogen increases. The maximum intensity and the frequency value for the maximum intensity of the different compounds was determined using the VEDA 04 software
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From our natural bond orbital (NBO) 7.0 program analysis, the studied compounds are said to show biological activities as well as the intramolecular hyperconjugative interactions responsible for stabilizing the compounds. The NBO results also revealed that the non-bonding interaction existing between the lone pair electron on the halogen atoms and the aromatic ring increases the stability of the halogen substituted para-xylene molecules. Multiwfn: A Multifunctional Wavefunction Analyzer was used for the spectroscopic plots.
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