Computational assessment of the structural analysis of different cyclooctene isomers

DOI

10.2991/msc-18.2018.4How to use a DOI?

Keywords

Cyclooctene, DFT, enthalpy of formations, isomers, geometrical analysis and stability

Abstract

Fifteen isomers of cyclooctene systems calculated in ab initio reveal the potency of computational results as a sufficient approach to distinguish different isomers and their configurational and conformational isomers within the system. The optimized geometries obtained from the semi empirical calculations were calculated to further optimized the isomers in Hartree-Fock (HF), density functional theory (DFT) and the perturbation theory of the second order (MP2) using 6-31G*, 6-311G* basis sets to locate the local minima. The geometrical parameters in support of the orientations and spatial arrangements of the structure in 3-dimensional space of each isomer relatively substantiate their enthalpies of formation, respectively. The study enquires the stabilities of the isomers, where bicyclo[3.2.1]octane (Iso-I) is the most stable and 1,1-dimethylbicyclopropane (Iso-XV) is the least stable. Optimized geometries of the configurational isomers have comparative influence the stability of the isomers.

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Joseph Lianbuanga
AU  - Zodinpuia Pachuau
AU  - R. Lalthlamuana
PY  - 2018/12
DA  - 2018/12
TI  - Computational assessment of the structural analysis of different cyclooctene isomers
BT  - Proceedings of the Mizoram Science Congress 2018 (MSC 2018) - Perspective and Trends in the Development of Science Education and Research
PB  - Atlantis Press
SP  - 20
EP  - 30
SN  - 2352-5401
UR  - https://doi.org/10.2991/msc-18.2018.4
DO  - 10.2991/msc-18.2018.4
ID  - Lianbuanga2018/12
ER  -