Journal
ARABIAN JOURNAL OF CHEMISTRY
Volume 10, Issue 3, Pages 410-419Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.arabjc.2014.01.021
Keywords
QSAR analysis; AM1 level; DFT level; PEO-PPO-PEO triblock copolymer; Amines
Categories
Funding
- Instituto Mexicano del Petroleo, Molecular Engineering Program [D.01480]
Ask authors/readers for more resources
A series of a, x-diamines of polyoxyethylene-polyoxypropylene-polyoxyethylene (POE-POP-POE) triblock copolymer was synthesized and experimentally evaluated as dewatering agents for heavy crude oil. A quantitative structure-activity relationship (QSAR) study of the effect of the secondary amine structure over the yield of nucleophilic substitution reactions with a, x-ditosylate ester of PEO-PPO-PEO triblock copolymer was performed exclusively at the DFT level. Multiple linear regression (MLR) analysis including softness or hardness parameters gave R-2 = 0.9062, producing an equation with an acceptable r(m(test))(2) value. Furthermore, in order to understand the physicochemical interaction between the functionalizing copolymers and water, QSAR models
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available