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An Ab Initio Investigation on Relevant Oligomerization Reactions of Toluene Diisocyanate (TDI).
Thangaraj R, Fiser B, Qiu X, Li C, Viskolcz B, Szőri M. Thangaraj R, et al. Polymers (Basel). 2022 Oct 5;14(19):4183. doi: 10.3390/polym14194183. Polymers (Basel). 2022. PMID: 36236129 Free PMC article.
The formation of the uretdione ring structures, from the 2,4-TDI dimer with both NCO groups in the meta position for each phenyl ring and one methyl group in the para and one in the meta position, had the lowest-lying transition state (delta(#)E(0)= 94.4 kJ/mol) in the gas …
The formation of the uretdione ring structures, from the 2,4-TDI dimer with both NCO groups in the meta position for each phenyl ring and on …
An Ab Initio Investigation of the 4,4'-Methlylene Diphenyl Diamine (4,4'-MDA) Formation from the Reaction of Aniline with Formaldehyde.
Boros RZ, Farkas L, Nehéz K, Viskolcz B, Szőri M. Boros RZ, et al. Polymers (Basel). 2019 Mar 1;11(3):398. doi: 10.3390/polym11030398. Polymers (Basel). 2019. PMID: 30960384 Free PMC article.
Competing reactions of the 4,4'-MDA formation is also thermodynamically analyzed such as the formation of 2,4-MDAH+, 3,4-MDAH+. AMH+ can be formed through loose transition state, but it becomes kinetic dead-end, while formation of significant amount of 2,4-MDA is plausible …
Competing reactions of the 4,4'-MDA formation is also thermodynamically analyzed such as the formation of 2,4-MDAH+, 3,4-MDAH+. AMH+ can be …