Enthused by the abundance of halogenated compounds in natural product and pharmacologically active compounds, the significance of halogenated compounds are increasingly being exploited. Thus, considering the vast application of plain cycloalkanes, and the scarcity of research for this compounds, the theoretical reactivity and structural investigation of cycloheptane, fluorocycloheptane, bromocycloheptane, chlorocycloheptane, oxepane, azepane and thiepane have been explored and reported in detail using the density functional theory (DFT) method. DFT calculations have been utilized in this work to explore global reactivity descriptors, Fukui function, density of states (DOS), intrinsic bond strength index (IBSI), atomic charges, validation of spectroscopic properties, elucidation of vibrational specificities, and the second-order perturbation energy analysis using the natural bond orbital (NBO) programme. The reactivity and stability of Cycloheptane and its halogen-substituted derivatives as revealed by quantum descriptors increases as an order from fluorocycloheptane > chlorocycloheptane >bromocycloheptane Conversely, the trend for the heteroatom doped molecule also shows a decreasing reactivity and stability in the order oxepane > thiepane > azepane, which is in agreement with the second-order perturbation theory’ stability prediction. Generally, ring doping with heteroatoms and halogen substitution had a significant influence on the chemical properties of the molecules as observed in our results. Thus, by exploring the nature and reactivity of seven-member cycloalkane compounds, researchers could gain insight about the nature of these systems, which could be utilize in practice in diverse fields.

Electronic, Structural Investigation of the reactivity of Heteratom and Halogen Substituted Cycloheptane

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