The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
Abstract
Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.
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Cites
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Cited by
Plata, R. E., & Singleton, D. A. (2015) · Journal of the American Chemical Society · doi:10.1021/ja5111392 · Cited by 445
Biology and medicine in the landscape of quantum advantages
Cordier, B. A., Sawaya, N. P. D., Guerreschi, G. G., & McWeeney, S. K. (2022) · Journal of The Royal Society Interface · doi:10.1098/rsif.2022.0541 · Cited by 87
Chatbot-assisted quantum chemistry for explicitly solvated molecules
(2025) · doi:10.1039/d4sc08677e · Cited by 11
Metadata
- Authors
- Cheng, G.-J., Zhang, X., Chung, L. W., Xu, L., & Wu, Y.-D.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-01-27
- Volume
- 137
- Issue
- 5
- Pages
- 1706-1725
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2319383662
- Cited by
- 341
- References
- 7
- FWCI
- 19.18
- Type
- journal article
- Language
- en
- Open access
- closed
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- Cheng, G.-J., Zhang, X., Chung, L. W., Xu, L., & Wu, Y.-D. (2015). Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions. Journal of the American Chemical Society. https://doi.org/10.1021/ja5112749
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