Natânia E. Rodrigues, Fabiana M. de Carvalho, Lucas A. Zeoly, Sérgio S. Thomasi, Matheus P. Freitas
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引用次数: 0
Abstract
Diaryl disulfides are important in chemistry and materials science, yet their conformational equilibria often remain experimentally unexplored due to conformer predominance or indistinguishable signals. High-level DFT calculations for 4,4’-dibromodiphenyl disulfide (1) reveal a preference for conformer B, characterized by sliding ring planes during S–S rotation, over conformer A, where the planes approach or distance themselves. Bromine substituents enhance π-π interactions, stabilizing conformer B, unlike in diphenyl disulfide (2). Notably, only conformer A appears in the solid state. NBO analysis attributes conformer B’s stability to weaker steric effects, while AIM analysis confirms an attractive interaction between the C2 atoms of both rings. These findings highlight the role of substituents in conformational behavior and provide insights for designing materials with optimized properties.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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