Understanding chemistry: from “heuristic (soft) explanations and reasoning by analogy” to “quantum chemistry”

Abstract

“Soft theories,” i.e., “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^th 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.