An Ab Initio Investigation of the 4,4′-Methlylene Diphenyl Diamine (4,4′-MDA) Formation from the Reaction of Aniline with Formaldehyde

An Ab Initio Investigation of the 4,4′-Methlylene Diphenyl Diamine (4,4′-MDA) Formation from the Reaction of Aniline with Formaldehyde

The most commonly applied industrial synthesis of 4,4′-methylene diphenyl diamine (4,4′-MDA), an important polyurethane intermediate, is the reaction of aniline and formaldehyde. Molecular understanding of the 4,4′-MDA formation can provide strategy to prevent from side...

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Bibliographic Details
Main Authors: R. Zsanett Boros, László Farkas, Károly Nehéz, Béla Viskolcz, Milán Szőri
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:Polymers
Subjects:
bis(4-aminophenyl)methane
MDA
PABA
aniline
water
reaction mechanism
ab initio
G3MP2B3
transition state
pKa
standard enthalpy of formation
Online Access:http://www.mdpi.com/2073-4360/11/3/398

Internet

http://www.mdpi.com/2073-4360/11/3/398

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