Abstract
Abstract
Five substituted cyclopropenylidene derivatives (c-C3HX, X=CN, OH, F, NH2), all currently undetected in the interstellar medium (ISM), are found herein to have mechanistically viable, gas-phase formation pathways through neutral–neutral additions of ·X onto c-C3H2. The detection and predicted formation mechanism of c-C3HC2H introduces a need for the chemistry of c-C3H2 and any possible derivatives to be more fully explored. Chemically accurate CCSD(T)-F12/cc-pVTZ-F12 calculations provide exothermicities of additions of various radical species to c-C3H2, alongside energies of submerged intermediates that are crossed to result in product formation. Of the novel reaction mechanisms proposed, the addition of the cyano radical is the most exothermic at -16.10 kcal mol−1. All five products are found to or are expected to have at least one means of associating barrierlessly to form a submerged intermediate, a requirement for the cold chemistry of the ISM. The energetically allowed additions arise as a result of the strong electrophilicity of the radical species as well as the product stability gained through substituent-ring conjugation.
Funder
National Science Foundation
National Aeronautics and Space Administration
University of Mississippi
Publisher
American Astronomical Society
Subject
Space and Planetary Science,Astronomy and Astrophysics
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献