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Computational Study of Inversion-topomerization Pathways in 1,3-Dimethylcyclohexane and 1,4-Dimethylcyclohexane: Ab Initio Conformational Analysis
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  • Huiting Bian,
  • Yifan Zhang,
  • Yongjin Wang,
  • Jun Zhao,
  • Xiaohui Ruan,
  • Jing Li
Huiting Bian
Zhengzhou University

Corresponding Author:bianht@zzu.edu.cn

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Yifan Zhang
Zhengzhou University
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Yongjin Wang
Zhengzhou University
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Jun Zhao
Zhengzhou University
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Xiaohui Ruan
Zhengzhou University
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Jing Li
Zhengzhou University
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This work concerns the typical conformational behaviors for di-substituted cyclohexanes that inherently depend on spatial orientations of side chains in flexible cyclic ring. The 1,3-dimethylcyclohexane and 1,4-dimethylcyclohexane in both cis- and trans-configurations were focused here to unravel their conformational inversion-topomerization mechanisms. Full geometry optimizations were performed at B3LYP/6-311++G(d,p) level of theory to explicitly identify all distinguishable molecular structures, and thus explore potential energy surfaces (PES) of the complete interconversion routes for two stereoisomers of 1,3-dimethylcyclohexane and 1,4-dimethylcyclohexane. Additional quantum calculations were carried out by separately applying MP2/6-311++G(d,p), G4, and CCSD(T)/6-311++G(d,p) methods to further refine all PES’ stationary points. With respect to quantum results, the conformational analysis was conducted to gain insight into the determination, thermodynamic stabilities, and relative energies of distinct molecular geometric structures. On base of highly biased conformational equilibria, the temperature-dependent populations of stable local minima for four studied dimethylcyclohexanes were obtained by utilizing Boltzmann distribution within 300-2500 K. Moreover, two unique interconversion processes for them, including inversion and topomerization, were fully investigated, and their potential energy surfaces were illustrated with the rigorous descriptions in two or three-dimensional schemes for clarify.
09 Dec 2020Submitted to International Journal of Quantum Chemistry
10 Dec 2020Submission Checks Completed
10 Dec 2020Assigned to Editor
18 Dec 2020Reviewer(s) Assigned
03 Jan 2021Review(s) Completed, Editorial Evaluation Pending
04 Jan 2021Editorial Decision: Revise Major
16 Jan 20211st Revision Received
19 Jan 2021Submission Checks Completed
19 Jan 2021Assigned to Editor
19 Jan 2021Reviewer(s) Assigned
02 Feb 2021Review(s) Completed, Editorial Evaluation Pending
02 Feb 2021Editorial Decision: Accept