Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis.

ABSTRACT: It is common to introduce electron-donating or electron-withdrawing substituent groups into functional conjugated molecules (such as dyes) to tune their electronic structure properties (such as frontier orbital energy levels) and photophysical properties (such as absorption and emission wavelengths). However, there lacks a generally applicable tool that can unravel the underlying interactions between orbitals from a substrate molecule and those from its substituents in modern electronic structure calculations, despite the long history of qualitative molecular orbital theory. In this work, the absolutely localized molecular orbitals (ALMO) based analysis is extended to analyze the effects of substituent groups on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular

SUBMITTER: Mao Y 

PROVIDER: S-EPMC6253684 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature