Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, hybrid, molecular weight, heat of formation and zero-point 60 normal branched alkanes were examined using topology indices. All the properties calculated semi-empirical self-consistent orbital theory. The relationship calculation with seven models indices based on degree and/or distance obtained in terms ...

In the present work, we reported a combined experimental and theoretical study on molecular structure and vibrational analysis of N-phenylethanolamine (NPEA). FT-IR and FT-Raman spectra of the title compound in the solid phase are recorded in the region 4000–400 cm and 3500–100 cm, respectively. The structural and spectroscopic data of the molecule in the ground state is calculated using densit...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compou...

A series of vanadium(V) complexes with o-dioxolene (catecholato) ligands and an ancillary ligand, (N-(salicylideneaminato)ethylenediamine) (hensal), were investigated using 51V solid-state magic angle spinning NMR spectroscopy (51V MAS NMR) to assess the local environment of the vanadium(V). The solid-state 51V NMR parameters of vanadium(V) complexes with a related potentially tetradentate anci...

A four-step route for the synthesis of 5-azatetracene (benzo[b]acridine) has been developed, employing a base-catalysed Friedlander condensation reaction between 3-amino-2-napthaldehyde and cyclohexanone as key step followed by dehydrogenation intermediate. The optical electrochemical properties were investigated UV-vis photoluminescence spectroscopy, cyclic voltammetry compared with those tetr...

A promising strategy for increasing the energy density of Li-ion batteries is to substitute a multivalent (MV) metal for the commonly used lithiated carbon anode. Magnesium is a prime candidate for such a MV battery due to its high volumetric capacity, abundance, and limited tendency to form dendrites. One challenge that is slowing the implementation of Mg-based batteries, however, is the devel...

Practical synthesis and biological activities of 4-hydroxy-3-methoxy-2-propene derivatives are described. The novel chalcone derivatives were prepared by acid catalysed one-step condensation of 1,3- or 1,4-diacetylbenzene and 1,3,5-triacetylbenzene with 4-hydroxy-3-methoxybenzaldehyde. They were then evaluated for free radical scavenging activity, suppression of lipopolysaccharides (LPS)-induce...

Background: There is an urgent demand of drug or therapy to control the COVID-19. Until July 22, 2021 worldwide total number cases reported more than 192 million and deaths 4.12 million. Several countries have given emergency permission for use repurposed drugs treatment COVID-19 patients. This report presents a computational analysis on repurposing drugs—tenofovir, bepotastine, epirubic...

We describe the synthesis, characterization and photophysical properties of the dyads Zn2DEP·TNF (1) and Zn2DEP·2Py-BDP (2) and triad Zn2DEP·2Py-BDP·TNF (3), which enable us to investigate the changes in the spectroscopic properties upon the axial coordination of pyridine substituted bodipy (Py-BDP) to Zn2DEP in the dyads and the further encapsulation of TNF in the triad. Zn2DEP·TNF (1) is stru...

In the present study, 2-(p-tolyl)-2,3-dihydro-1H-perimidine (TDHP) is synthesized from 1,8-naphthalenediamine and 4-methylbenzaldehyde by embedding a one-carbon unit between nitrogen followed ring closure using green chemistry approach. 1H NMR 13C spectral techniques were used to validate structure of TDHP. The perimidine TDHP studied density functional theory (DFT) provide valuable insights in...