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ISSN 2063-5346
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Spiro-Acridyl Substituted Adamantylidene 1,2-Dioxetane (SAAD) Chemiluminescent Mechanism: DFT Investigations Utilizing Long Range Corrected Functionals

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BUSHRA U.S , SYED MOHAMED A, MYTHILI.C.V
» doi: 10.31838/ecb/2023.12.sa1.173

Abstract

The mechanism of chemiluminescent decomposition in Spiro Acridyl Substituted Adamantylidene 1,2 Dioxetane (SAAD) is explored by LC wPBE /6 31+G* method using the Gaussian 09 software. The energetics of the d ecomposition reaction via transition states/intermediates at the lowest singlet and triplet states are studied using complete optimisation as well as frequency analysis. According to the findings of the current study, SAAD's chemiluminescent decompositio n occurs via a biradical pathway that includes the production of the triplet biradical intermediate 3 BR. The findings are in accordance with earlier theoretical and experimental studies.

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