Issue 39, 2022

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-20th 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.

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

Article information

Article type
Perspective
Submitted
05 5月 2022
Accepted
06 9月 2022
First published
28 9月 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2022,13, 11461-11486

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

J. I. Seeman and D. J. Tantillo, Chem. Sci., 2022, 13, 11461 DOI: 10.1039/D2SC02535C

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