Understanding the azeotropic diethyl carbonate-water mixture by structural and energetic characterization of DEC(H2O)(n) heteroclusters

Journal of Molecular Modeling
Juan D RipollAída L Villa

Abstract

Diethyl carbonate (DEC) is an oxygenated fuel additive. During its synthesis through a promising green process, a DEC-water azeotrope is formed, which decreases DEC production efficiency in the gas phase. Molecular information about this system is scarce but could be of benefit in understanding (and potentially improving) the synthetic process. Therefore, we report a detailed computational study of the conformers of DEC, and their microsolvation with up to four water molecules, with the goal of understanding the observed 1:3 DEC:H2O molar ratio. The most stable DEC conformers (with mutual energy differences < 1.5 kcal mol(-1)) contribute to the energetic and structural properties of the complexes. An exhaustive stochastic exploration of each potential energy surface of DEC-(H2O)n, (where n = 1, 2, 3, 4) heteroclusters discovered 3, 8, 7, and 4 heterodimers, heterotrimers, heterotetramers, and heteropentamers, respectively, at the MP2/6-311++G(d,p) level of theory. DEC conformers and energies of the most stable structures at each heterocluster size were refined using CCSD(T)/6-311++G(d,p). Energy decomposition, electron density topology, and cooperative effects analyses were carried out to determine the relationship between the ...Continue Reading

References

Jul 21, 2006·The Journal of Physical Chemistry. B·Sergei Yu NoskovBenoît Roux
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·Isabel Rozas
Aug 2, 2007·The Journal of Physical Chemistry. a·Sol M MejíaFanor Mondragón
Jul 10, 2009·The Journal of Chemical Physics·Peifeng Su, Hui Li
Apr 17, 2010·Journal of the American Chemical Society·Erin R JohnsonWeitao Yang
Jul 2, 2010·The Journal of Physical Chemistry. a·Gina HincapiéAlbeiro Restrepo
Mar 26, 2011·Physical Chemistry Chemical Physics : PCCP·Sol M MejíaPaul L A Popelier
Apr 15, 2011·Physical Chemistry Chemical Physics : PCCP·Marija NedićMartin A Suhm
Apr 26, 2011·Journal of Chemical Theory and Computation·Julia Contreras-GarcíaWeitao Yang
Jul 28, 2011·Physical Chemistry Chemical Physics : PCCP·Jonathan RomeroAlbeiro Restrepo
Jan 12, 2013·Journal of Molecular Modeling·Juan David GonzalezAlbeiro Restrepo
Sep 5, 2013·The Journal of Physical Chemistry. a·Ditte L ThomsenHenrik G Kjaergaard
May 17, 2014·The Journal of Chemical Physics·Andy Zapata-EscobarAlbeiro Restrepo

❮ Previous
Next ❯

Citations


❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Chemistry Chemical Physics : PCCP
Jonathan RomeroAlbeiro Restrepo
The Journal of Physical Chemistry. a
Sol M MejíaFanor Mondragón
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Qingzhong LiRobert E Loffredo
© 2021 Meta ULC. All rights reserved