Rameswar Bhattacharjee, Hans Lischka, Miklos Kertesz
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引用次数: 0
Abstract
This study provides a systematic investigation of intermolecular interactions in homodimer of acenes using density functional theory (DFT). Focusing on the +1-charged dimers-frequently encountered in crystal structures-our analysis explores the influence of this charge, which introduces an unpaired electron, significantly affecting electronic properties. The interaction energy of +1-charged acene dimers is significantly larger compared to their neutral counterparts, attributed to the emergence of "pancake bonding″: a partially covalent interaction marked by intermolecular orbital overlap. This bonding mechanism contributes to the enhanced stability of charged acene dimers. Our findings indicate that the interplay between pancake bonding and van der Waals interactions influence the preferred orientations of monomers within these dimers. Transition state modeling reveals that orientational changes between dimer configurations do not completely break pancake bonds.
期刊介绍：
ACS Materials Au is an open access journal publishing letters articles reviews and perspectives describing high-quality research at the forefront of fundamental and applied research and at the interface between materials and other disciplines such as chemistry engineering and biology. Papers that showcase multidisciplinary and innovative materials research addressing global challenges are especially welcome. Areas of interest include but are not limited to:Design synthesis characterization and evaluation of forefront and emerging materialsUnderstanding structure property performance relationships and their underlying mechanismsDevelopment of materials for energy environmental biomedical electronic and catalytic applications
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