The density functional theory calculations were performed to systematically investigate the reaction of Ni+ with ethyl acetate in the gas phase. The reactive sites and reactivity were predicted by the average local ionization energy (ALIE). All possible reaction pathways were identified, which led to the formation of ketene or ethanol, two acetal units, and acetic acid or ethylene. The product distribution was discussed by means of the Curtin-Hammett principle. In addition, the properties of the chemical bonding evolution along the reaction pathway were studied using various analysis methods including atoms in molecules (AIM) and natural bond orbital (NBO). The frontier molecular orbital interactions were analyzed. The calculation results confirm that there are three reaction paths, in which the path B is the most favorable path, and acetic acid or ethylene is the main product.
Structural Chemistry – Springer Journals
Published: May 30, 2018
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera