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

被引:14
|
作者
Seeman, Jeffrey, I [1 ]
Tantillo, Dean J. [2 ]
机构
[1] Univ Richmond, Dept Chem, Richmond, VA 23173 USA
[2] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA
关键词
WOODWARD-HOFFMANN RULES; EXTENDED HUCKEL THEORY; ELECTRONIC-STRUCTURE; ORGANIC-CHEMISTRY; AROMATIC-MOLECULES; TRANSITION-STATE; ELECTROCYCLIC REACTIONS; STAGGERED CONFORMATION; ORBITAL SYMMETRIES; ROTATIONAL BARRIER;
D O I
10.1039/d2sc02535c
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
"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.
引用
收藏
页码:11461 / 11486
页数:26
相关论文
共 50 条
  • [1] THE QUANTUM CHEMISTRY IN THE UNDERSTANDING OF THEORIES OF ORGANIC CHEMISTRY
    Leal, Regis Casimiro
    Moita Neto, Jose Machado
    Alves Lima, Francisco das Chagas
    Feitosa, Chistiane Mendes
    QUIMICA NOVA, 2010, 33 (05): : 1211 - 1215
  • [2] Heuristic Reasoning in Chemistry: Making decisions about acid strength
    McClary, LaKeisha
    Talanquer, Vicente
    INTERNATIONAL JOURNAL OF SCIENCE EDUCATION, 2011, 33 (10) : 1433 - 1454
  • [3] Using a mechanistic framework to characterise chemistry students' reasoning in written explanations
    Moreira, Patricia
    Marzabal, Ainoa
    Talanquer, Vicente
    CHEMISTRY EDUCATION RESEARCH AND PRACTICE, 2019, 20 (01) : 120 - 131
  • [4] Heuristic algorithms for understanding chemistry via simple quantities
    Karen, Pavel
    PURE AND APPLIED CHEMISTRY, 2023, 95 (06) : 683 - 700
  • [5] Understanding Polaritonic Chemistry from Ab Initio Quantum Electrodynamics
    Ruggenthaler, Michael
    Sidler, Dominik
    Rubio, Angel
    CHEMICAL REVIEWS, 2023, 123 (19) : 11191 - 11229
  • [6] HEURISTIC REASONING OF PRE-SERVICE SCIENCE TEACHERS IN CHEMISTRY TOPICS
    Ugras, Mustafa
    JOURNAL OF BALTIC SCIENCE EDUCATION, 2018, 17 (02): : 343 - 356
  • [7] Implementation of Reasoning Chain Construction Tasks to Support Student Explanations in General Chemistry
    Nagel, Megan L.
    Lindsey, Beth A.
    JOURNAL OF CHEMICAL EDUCATION, 2022, 99 (02) : 839 - 850
  • [8] Multiple dimensions of "Wrong": Using student generated explanations of quantum chemistry concepts to explore student conceptual understanding
    Hendrickson, Heidi
    Feldblyum, Jeremy
    Chen, Kari
    Gysin, Michael
    Porat, Daphne
    Choi, Sarah
    Coppola, Brian
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [9] Understanding the hydrogen bond using quantum chemistry
    Gordon, MS
    Jensen, JH
    ACCOUNTS OF CHEMICAL RESEARCH, 1996, 29 (11) : 536 - 543
  • [10] Understanding quantum numbers in general chemistry textbooks
    Niaz, Mansoor
    Fernandez, Ramon
    INTERNATIONAL JOURNAL OF SCIENCE EDUCATION, 2008, 30 (07) : 869 - 901