in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-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 compo...

In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C60 and its derivative phenyl-C61-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with p...

Molecular orbital calculations reveal that acyl and silyl radicals add to numerous types of pi-systems through simultaneous SOMO-LUMO and LUMO-HOMO interactions of the radical with the radicalophile respectively.

The HOMO-LUMO map is found to be a useful tool for classifying p-electron configurations of fullerenes and identifying research questions about their adjacency spectra.

Structural, electronic and photovoltaic properties of pyrrole-furan copolymer incorporated with several electron-donating groups (EDGs) electron-withdrawing (EWGs) were investigated using density functional theory (DFT) time-dependent (TD-DFT). The intramolecular hydrogen bonding between the N…H site pyrrole O furan enhances a coplanar structure derivatives. substituted -NO2 shows significantly...

The cover feature picture shows the successive expansion of a quinoid imidazolylidene-substituted central sulfur-containing heterocyclic core, which is accompanied by continuous decrease in HOMO/LUMO gap. This ultimately results bench-stable, open-shell diradicals, as evidenced small singlet-triplet More information can be found Research Article J. Paradies et al. (DOI: 10.1002/chem.202200478).

We revisit the problem of the electronic properties of a single strand of DNA, formulating the Hückel approximation for π-electrons in both the sugar-phosphate backbone chain and the π-stacking of nitrogenous bases in a single strand of DNA where the nitrogenous bases are adenine (A), guanine (G), cytosine (C) and thymine (T), respectively. We calculate the electronic band structure of π-electr...