Universidad Autónoma de Madrid
Question
Asked 22nd Feb, 2023
Energy of Optimized Structure of 12 monomer units Polyethylene chain using DFT calculations?
Can anybody help me if in finding any existing literature where I can find the energy of Polyethylene optimized structure 12 monomer units using DFT level of theory
All Answers (1)
Dear Javed Akhtar
I think this is a very specific system to be found in the literature. However, since it is not a huge system, I recommend you to calculate by yourself (at DFT level it will not take so long)
Best,
Fernando
Related Publications
IntroductionComputational DetailsResults and DiscussionConclusions
References
The Pd-catalyzed dearomatization of naphthalene allyl chloride with allyltributylstannane has been investigated using density functional theory (DFT) calculations at the B3LYP level. The calculations indicate that the (ŋ (1) -allyl)(ŋ (3) -allyl)Pd(PH3) complex is responsible for the formation of ortho-dearomatized product. Moreover it is easy to p...
The complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives in solution has been studied using calorimetric titrations. For a better understanding of factors influencing the complex formation, several DABCO derivatives have been synthesized. All compounds have been characterized. Inclusion complex formation could not be observed. Even...