Nadine Seidel

Bio: Nadine Seidel is an academic researcher from Freiberg University of Mining and Technology. The author has contributed to research in topics: Crystal structure & Cyclic voltammetry. The author has an hindex of 2, co-authored 7 publications receiving 32 citations.

Synthesis and properties of new 9,10-anthraquinone derived compounds for molecular electronics

Abstract: Fourteen new derivatives of 9,10-anthraquinone or 9,10-dimethoxyanthracene were designed, synthesised and characterised. Regarding the structure, the compounds are π-conjugated (cross and linear, respectively) and feature thiophene terminated side arms attached to five different positions of the anthraquinone or anthracene core. The synthesis of the compounds involves a cross-coupling procedure in the key reaction steps. Crystal structures of compounds 5 and 19 have been studied. The thiophene containing title compounds 1–5 can be reduced and oxidised by a two step redox process. The electrochemical parameters have been analysed by cyclic voltammetry (CV). Theoretical calculations in the framework of all-electron density functional theory (DFT) were used to investigate the electronic structure of the individual free molecules. Furthermore, calculations of the transport properties of model devices containing compounds 1–3 and respective reduced hydroquinone derivatives assembled at Au(111) electrodes were carried out to evaluate their potential for the application as redox-active switches.

5-Bromo-benzene-1,3-dicarbo-nitrile.

Abstract: The asymmetric unit of the title compound, C8H3BrN2, consists of two mol­ecules. The crystal structure features undulating mol­ecular sheets with the mol­ecules linked by C—H⋯N hydrogen bonds with one N atom acting as a bifurcated acceptor. N⋯Br inter­actions also occur [N⋯Br = 2.991 (3) and 3.099 (3) A]. Inter­layer association is accomplished by offset face-to-face arene inter­actions [centroid–centroid distance = 3.768 (4) A].

1,5-Diamino-2,6-dibromo-9,10-anthraquinone

Abstract: In the title compound, C14H8Br2N2O2, the mol­ecular structure features intra­molecular N—H⋯O [2.639 (2) A and 130°] and N—H⋯Br [3.053 (2) A and 114°] hydrogen bonding. Due to inversion symmetry, the asymmetric part of the unit cell consits of one half-mol­ecule. In the crystal, inversion dimers linked by pairs of N—H⋯O [2.955 (2) A and 135°] hydrogen bonds occur. The structure also features C=O⋯π [3.228 (2) A] and Br⋯Br [3.569 (1) A] contacts.

1,4-Bis[4-(tert-butyl-sulfan-yl)phen-yl]buta-1,3-diyne.

Abstract: The asymmetric unit of the title compound, C24H26S2, consits of one half-mol­ecule, which is located on a center of inversion. The two benzene rings are exactly coplanar while the tert-butyl group is oriented nearly perpendicular to the ring plane [C—S—C—C = −81.14 (11)°].

Self-interaction errors in density functional calculations of electronic transport

Abstract: All density-functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction (SIC) opens conduction gaps in I-V characteristics that otherwise are predicted metallic, as in the case of the prototype Au/ditholated-benzene/Au junction.

Synthesis of anthraquinone-based electroactive polymers: a critical review

Abstract: Conducting polymers or synthetic monomers have revolutionized the world and are at the heart of scientific research having a scope of vast diverse applications in many technological fields. The conducting and redox polymers have been investigated as energy storage systems because of their better sustainability, ease of synthesis, and environmental compatibility. Owing to the conducting properties of quinones, they gain too much importance among the researchers. Keeping in view the importance and sustainability of conducting polymers, for the first time, this study compiles a detailed overview of synthetic approaches followed by investigations on electrochemical properties and future directions. This study critically examines the synthetic process of simple monomers, substituted monomers, and polymers of anthraquinone (AQ) under the classification of low- and high-molecular-weight AQ–based derivatives, their working principles, and their electrochemical applications, which enable us to explore their novel possible application in automotive, solar cell devices, aircraft aileron, and biomedical equipment. Irrefutably, we confirm that high-molecular-weight polymeric AQ compounds are best in comparison with low-molecular-weight AQ monomers because they have pre-eminent properties over monomeric systems. Because of the significant properties of AQ, polymeric systems are high demanding and have emerged as a hot topic among the researchers these days. In the current scenario, this study is of immense importance because it identifies and discusses the right and sustainable combination and paves the way to utilize these novel materials in different technologies.