Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures.

ABSTRACT: Compounds possessing a small highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap (E _gap) are highly desirable due to their instability and reactivity, making them useful for a wide range of applications. However, the search for new organic compounds with a low E _gap is an expensive endeavor due to the exponentially increasing pool of virtual compounds. Accordingly, in this study, atomic Signatures were utilized as molecular descriptors to investigate the correlation between the molecular structure and the B3LYP-computed E _gap, thus aiding in the development of a quantitative structure-property relationship (QSPR). An easy-to-use robust model was constructed using forward-stepping multilinear regression

SUBMITTER: Mohamed A 

PROVIDER: S-EPMC11780418 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature