Data for "Development of novel redox-active organic materials based on benzimidazole, benzoxazole, and benzothiazole – a combined theoretical and experimental screening approach"

Abstract

Calculated structural data of organic redox moieties for the publication: Xhesilda Fataj, Andreas J. Achazi, Philip Rohland, Erik Schröter, Simon Muench, René Burges, K. Linus H. Pohl, Doreen Mollenhauer, Martin D. Hager, Ulrich S. Schubert. "Development of Novel Redox-Active Organic Materials Based on Benzimidazole, Benzoxazole, and Benzothiazole: A Combined Theoretical and Experimental Screening Approach". All structures were optimized at the BP86D3(BJ)/def2-TZVP (DCOSMO-RS) level of theory.

The file format is xyz. In the folders are usually subfolders. "n" stands for neutral molecules, "p" stands for plus which means the molecules have a charge of +1, "pp" stands for plusplus which means the molecules have a charge of +2, and "m" stands for minus which means the molecules have a charge of -1.

The rotated folder has only the molecules with a charge of +1. It contains the structures calculated with COSMO and in that folder with DCOSMO-RS. The number in front stands for the degree of rotation. You can find the same information in the ReadMe-file included in the zip-archive.