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Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening. Tahereh Nematiaram, Alessandro Troisi.This article is cited by 11 publications. This molecular design will generate small π-conjugated donor–acceptor molecules with small Δ E H–L values. The NIR absorption responds to solvent polarity, temperature, and acid addition. 1 eV and show amphoteric redox properties and near-infrared (NIR) electronic absorption exceeding λ = 1000 nm. The zwitterions with small Δ E D–A and large φ DA have a small Δ E H–L of ca. The energy difference between the HOMO of the anion and the LUMO of the cation (Δ E D–A) and the interplanar angle between them (φ DA) have a crucial effect on Δ E H–L, and hence, on the electronic structures and optoelectronic properties of these zwitterions. To develop relatively small donor–acceptor molecules with small Δ E H–L values, we have designed and synthesized π-conjugated zwitterions composed of electron-donating anions, such as phenoxide and anthroxide, and electron-accepting cations, such as pyridinium and acridinium. Although the expansion of π-conjugation is one of the well-known approaches for designing molecules with small Δ E H–L values, such an approach inevitably gives large π-conjugated molecules sometimes suffering from synthetic difficulty and low solubility toward organic solvents.
#Lumo and humo how to#
This video shows you how to draw the different molecular orbitals for a conjugated system, how to make sense of the logic without the crazy math, and how to quickly and easily identify HOMO and LUMO molecular orbitals.Π-Conjugated molecules with small highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy gaps (Δ E H–L) have been extensively studied because of their unique optoelectronic properties. Video 2: HOMO and LUMO for Conjugated Systems This video provides you with a logic-based overview of MO theory with simple take-aways to focus on at the organic chemistry level. Video 1: Molecular Orbital Theory for Sigma and Pi Bonds MO theory typically comes up when studying reactions of conjugated systems, especially when asked to identify HOMO and LUMO molecular orbitals for molecules in Diels-Alder and other pericyclic reactions. Molecular Orbital theory is a topic that comes up in general chemistry in relation to bond formation and bonding energy.Īt the organic chemistry level, we’re less concerned with the nitty-gritty quantum physics and crazy math and more interested in making just enough sense of the information to be able to apply what we know to reactions and mechanisms.