Seeman Jeffrey I, Tantillo Dean J
Department of Chemistry, University of Richmond Richmond VA 23173 USA
Department of Chemistry, University of California - Davis Davis CA 95616 USA
Chem Sci. 2022 Sep 28;13(39):11461-11486. doi: 10.1039/d2sc02535c. eCollection 2022 Oct 12.
"Soft theories," , "heuristic models based on reasoning by analogy" largely drove chemistry understanding for 150 years or more. But soft theories have their limitations and with the expansion of chemistry in the mid-20 century, more and more inexplicable (by soft theory) experimental results were being obtained. In the past 50 years, quantum chemistry, most often in the guise of applied theoretical chemistry including computational chemistry, has provided (a) the underlying "hard evidence" for many soft theories and (b) the explanations for chemical phenomena that were unavailable by soft theories. In this publication, we define "hard theories" as "theories derived from quantum chemistry." Both soft and hard theories can be qualitative and quantitative, and the "Houk quadrant" is proposed as a helpful categorization tool. Furthermore, the language of soft theories is often used appropriately to describe quantum chemical results. A valid and useful way of doing science is the appropriate use and application of both soft and hard theories along with the best nomenclature available for successful communication of results and ideas.
“软理论”，即“基于类比推理的启发式模型”，在长达150年甚至更长时间里在很大程度上推动了人们对化学的理解。但软理论有其局限性，随着20世纪中叶化学领域的拓展，越来越多（软理论无法解释的）实验结果不断涌现。在过去50年里，量子化学，大多以包括计算化学在内的应用理论化学的形式，（a）为许多软理论提供了潜在的“确凿证据”，（b）解释了软理论无法解释的化学现象。在本出版物中，我们将“硬理论”定义为“源自量子化学的理论”。软理论和硬理论都可以是定性的和定量的，“霍克象限”被提议作为一种有用的分类工具。此外，软理论的语言经常被恰当地用于描述量子化学结果。一种有效且有用的科学研究方式是恰当地运用软理论和硬理论，并使用现有的最佳术语来成功交流研究结果和观点。
