Investigation of Structure, Stability, and Racemization of Triazacycloheptatetraene Isomers from Theoretical Calculations View

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Soleimani Amiri Somayeh

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Journal Paper

Paper Information

Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2020 | Volume:39 | Issue:2 (96) Page(s): 183-196

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Information Journal Paper

Title

Investigation of Structure, Stability, and Racemization of Triazacycloheptatetraene Isomers from Theoretical Calculations View

Author(s)

Soleimani Amiri Somayeh | Issue Writer Certificate

Keywords

TriazacycloheptatetraenesQ1

TriazacycloheptatrienylidenesQ1

RacemizationQ1

ab initioQ1

DFTQ1

Abstract

Regarding the important role of azacycloheptatetraenes and their relative carbenes in organic chemistry, the structure and stability of ten Triazacycloheptatetraenes and their corresponding carbenes as well as their Racemization are studied at ab initio and DFT levels. The species of 7a is introduced as the most stable Triazacycloheptatetraenes with the largest di-imine angle and the lowest twist angle. The species of 1a and 9a are found as the most unstable allenes through lone pairs’ repulsion of their adjacent nitrogens. Their non-planar symmetry results to their optical activity. Racemization of Triazacycloheptatetraenes performs through their singlet Triazacycloheptatrienylidenes and depends on the topology of nitrogen atoms. Species with one of their nitrogen atoms in the 1 position of the ring, including 1, 2, 4-; 1, 2, 5-; 1, 3, 4-; 1, 3, 5; and 1, 4, 5-isomers, show Racemization through their corresponding anti-aromatic singlet Triazacycloheptatrienylidenes as TS. In contrast, aromatic singlet carbenes appear as TS for 2, 3, 4-; 2, 3, 5-Triazacycloheptatetraenes. In addition species with a nitrogen atom in the 1 position of the ring especially 2a have smaller Δ E#, Δ E#, Δ H#, and Δ G#.

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APA: Copy

Soleimani Amiri, Somayeh. (2020). Investigation of Structure, Stability, and Racemization of Triazacycloheptatetraene Isomers from Theoretical Calculations View. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 39(2 (96) ), 183-196. SID. https://sid.ir/paper/411752/en

Vancouver: Copy

Soleimani Amiri Somayeh. Investigation of Structure, Stability, and Racemization of Triazacycloheptatetraene Isomers from Theoretical Calculations View. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2020;39(2 (96) ):183-196. Available from: https://sid.ir/paper/411752/en

IEEE: Copy

Somayeh Soleimani Amiri, “Investigation of Structure, Stability, and Racemization of Triazacycloheptatetraene Isomers from Theoretical Calculations View,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 39, no. 2 (96) , pp. 183–196, 2020, [Online]. Available: https://sid.ir/paper/411752/en

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