Sep 2026· American Journal for Young Scientists· 0 citations
Abstract
Density functional theory (DFT) was used to study how heteroatom identity affects the electronic properties of pyrrole, furan, thiophene, and pyridine. The structures were optimized and their frontier molecular orbital energies were calculated and compared. Pyrrole had the highest HOMO energy (−5.1 eV) and the smallest HOMO–LUMO gap (4.3 eV), while pyridine had the lowest HOMO energy (−6.4 eV). Furan and thiophene fell between these two compounds. Additional conceptual DFT descriptors were estimated from the frontier orbital energies. Pyrrole had the lowest approximate ionization potential (5.10 eV), while pyridine had the highest approximate ionization potential (6.40 eV) and electronegativity (4.15 eV). The overall difference between pyrrole and pyridine agreed with their known behavior toward electrophiles. However, the calculated HOMO energies of furan and thiophene did not reproduce their established electrophilic substitution ordering. These results show that frontier orbital energies are useful for comparing the electronic properties of heterocycles, but they do not fully predict chemical reactivity on their own.
An investigation into the structural, electronic and reactive properties of a substituted piperidine scaffold were conducted using density functional theory (DFT) at the B3LYP/6-31 G(d) level of theory. Molecular geometry optimization established a stable equilibrium structure. Frontier molecular orbital (FMO) analysis...
G. Baskar, J. Veeramalini, J. Jebaraj· Asian Journal of Chemistry· 0 citations
The optical and electronic properties of Tetracyanoethylene oxide (TCNEO) were studied using DFT and TD-DFT methods to evaluate its potential for optoelectronic applications. Frontier molecular orbitals analyzed at the CAM-B3LYP/def2-TZVP level showed HOMO and LUMO energies of − 4.414 eV and − 1.551 eV, respectively, w...
B. Kataria, D. Katariya, J. Markna· Discover Electronics· 0 citations
Due to the intrinsic electron-donating effect of chalcogen lone pairs to the aromatic rings, well-characterized radicals, including phenoxy and thiophenoxy, demonstrate that sulfur substitution for oxygen generally raises the electron affinity (EA). Here we report a counterintuitive reversal using high-resolution pho...
Ya-Ling Wang, Yun-Ye Zhang, Yi-Hao Zhou et al.· Journal of the American Chem...· 0 citations
Theoretical investigation of title N-ethylacetanilide compound is carried out using density functional theory (DFT) and ab initio Hartree Fock (HF) with the B3LYP/6-31+G(d,p) level of theory. Molecular geometries, including bond lengths and bond angles, for the most optimized structure are calculated at both the HF and...
A. Ertürk, Türker Akkoyunlu, Ü. Erdem et al.· Uluslararası Muhendislik Ara...· 0 citations
Naphthalene diimide (NDI) derivatives are widely used as n-type organic semiconductors, but quantitative structure-property relationships for this class remain incomplete. Most existing DFT studies map frontier orbital energies without providing bond-level descriptors or predictive models. Here, we combine DFT, TD-DFT,...
