Ab initio studies on cyanoacetylenes of astrochemical interest: [Y(CC)CN,Y C2H5, C3H7, C4H9, F,Cl, Br and CN] |
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| Institution: | 1. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius;2. Department of Physics, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius;3. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia;4. X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia;1. INAF- Catania Astrophysical Observatory, via S.Sofia 78, Catania, I-95123, Italy;2. Klein Karoo Observatory, Western Cape, South Africa;3. South African Astronomical Observatory, P.O. Box 9, Observatory, 7935, South Africa;4. Jeremiah Horrocks Institute, University of Central Lancashire, Preston PR1 2HE, UK;1. Yunnan Observatories, Chinese Academy of Sciences, P.O. Box 110, Kunming 650216, PR China;2. Key Laboratory for the Structure and Evolution of Celestial Objects, Chinese Academy of Sciences, Kunming 650216, PR China;3. Graduate University of Chinese Academy of sciences, Beijing, PR China;1. Yunnan Observatories, Chinese Academy of Sciences, P.O. Box 110, 650011 Kunming, China;2. Key Laboratory for the Structure and Evolution of Celestial Objects, Chinese Academy of Sciences, China;3. University of the Chinese Academy of Sciences, Beijing 100049, China;1. High Energy Physics Division, Argonne National Laboratory, Lemont, IL 60439, USA;2. Mathematics and Computer Science Division, Argonne National Laboratory, Lemont, IL 60439, USA;3. Kavli Institute for Cosmological Physics, The University of Chicago, 5640 S. Ellis Ave., Chicago, IL 60637, USA;4. Computation Institute, The University of Chicago, Chicago, IL 60637, USA;5. Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont IL 60439, USA;6. Department of Physics, University of Chicago, Chicago, IL 60637, USA;7. Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA;8. Kitware, 28 Corporate Drive, Clifton Park, NY 12065, USA;9. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 90095, USA;10. Department of Electrical Engineering and Computer Science, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA |
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| Abstract: | Theoretical studies were performed on seven potential interstellar and circumstellar substituted cyanoacetylenes, Y(C C)CN Y = C2H5, C3H7, C4H9, F, Cl, Br and CN]. Geometry optimizations were carried out using the DFT/B3LYP, the CCSD and CCSD(T) levels of theory. The cc-pVTZ basis set was used for all atoms. Frequency computations were also carried out at the same level of theory as for the optimization to check the nature of the stationary points. The molecular and spectroscopic parameters of the cyanoacetylenes were computed. An analysis of these parameters is in line with the satisfactory performance of the B3LYP/cc-pVTZ level compared to the golden standard, the CCSD(T) level. The theoretical data reported in this work should facilitate future identifications of these cyanoacetylenes in extraterrestrial locations. Plausible mechanisms for the formation of these molecules have been proposed. |
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