Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity [PDF]
, 2016 Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity.
Domingo, Luis R. +2 more
core +2 more sources
The unique chemical reactivity of a graphene nanoribbon's zigzag edge [PDF]
, 2007 The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reactivity of these zigzag edge sites by examining their reaction energetics ...
Bobby G. Sumpter +3 more
core +2 more sources
DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety [PDF]
Journal of the Serbian Chemical Society, 2014 In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties.
Špirtović-Halilović Selma +6 more
doaj +1 more source
Chemical Reactivity in Microheterogeneous Media
Compounds, 2022 Since the second half of the last century, the science of colloids has undergone a true revolution, from being little more than a collection of qualitative observations of the macroscopic behavior of some complex systems to becoming a discipline with substantial theoretical foundations [...]
Juan C. Mejuto, Antonio Cid-Samamed
openaire +2 more sources
A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2) [PDF]
, 2018 Indexación: Scopus.A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the ...
Candia, L.G. +5 more
core +2 more sources
Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
Molecules, 2016 A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical ...
Luis R. Domingo
doaj +1 more source
Controlling thermal reactivity with different colors of light [PDF]
, 2017 The ability to switch between thermally and photochemically activated reaction channels with an external stimulus constitutes a key frontier within the realm of chemical reaction control.
Barner-Kowollik, Christopher +2 more
core +4 more sources
Seasonal measurements of total OH reactivity fluxes, total ozone loss rates and missing emissions from Norway spruce in 2011 [Discussion paper] [PDF]
, 2012 Numerous reactive volatile organic compounds (VOCs) are emitted into the atmosphere by vegetation. Most biogenic VOCs are highly reactive towards the atmosphere's most important oxidant, the hydroxyl (OH) radical.
Bonn, Boris +5 more
core +1 more source
Reactivity of Aliphatic and Phenolic Hydroxyl Groups in Kraft Lignin towards 4,4′ MDI
Molecules, 2021 Several efforts have been dedicated to the development of lignin-based polyurethanes (PU) in recent years. The low and heterogeneous reactivity of lignin hydroxyl groups towards diisocyanates, arising from their highly complex chemical structure, limits ...
Leonardo Dalseno Antonino +6 more
doaj +1 more source