Resolving Discrepancy between Theory and Experiment in 4-Nitrotoluene Oxidation.
Klajman K, Ciepielowski G, Kamiński R, Adamczyk P, Paneth P.
Klajman K, et al. Among authors: paneth p.
J Phys Chem A. 2017 Sep 7;121(35):6638-6645. doi: 10.1021/acs.jpca.7b05474. Epub 2017 Aug 28.
J Phys Chem A. 2017.
PMID: 28806085
Although a few theory levels matched the experimental results obtained by compound specific isotope analysis (CSIA) for 4NT, they failed in reproducing results for other nitrotoluene derivatives studied previously [Wijker, R.S.; Adamczyk, P.; Bolotin, J.; Paneth, …
Although a few theory levels matched the experimental results obtained by compound specific isotope analysis (CSIA) for 4NT, they failed in …