Physical chemistry chemical physics : PCCP
Nitrenium ion ↔ nitreone resonance in fused cyclic five-membered triazolium ions (fCFTIs): a quantum chemical study.
Kanika Manchanda, Sanjeev Ranjan, Tejender Singh, Prasad V Bharatam
Published: 202610.1039/d5cp04543f
Abstract
Density functional analysis, employing the CBS-QB3 level of theory, has been carried out to explore the possible resonance between a few fCFTIs (fused cyclic five-membered triazolium ions). The modelled fCFTIs represent a unique set of CFTIs that pro…
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