19 research outputs found

    On the paradigm

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    A survey of the existing experimental and theoretical data on the trinitrogen dioxide anion that manifests a controversy as to the number of isomers and their chemical structures is presented. To resolve the controversy, new computational studies are performed at the MP2/aug-cc-pVTZ computational level. Two hitherto unknown isomers are predicted, one with singlet and one with triplet spin multiplicity. The singlet isomer, structurally characterized as N2聽路聽[ONO]-, is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments.http://www.sciencedirect.com/science/article/B6TGS-4NJG44P-1/1/227cd2941f3868bf784b561b9188442

    Multiprotonation of Benzene:聽 A Theoretical Study

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    Ab Initio Study of Lower Energy Phenol鈭扺ater 1

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    Low Energy Barrier Proton Transfer in Protonated Benzene鈭扺ater Complex

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    Hydrogen Bonding between Phenol and Acetonitrile

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    Theoretical Study of the CH路路路X -

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    Unnatural Covalent DNA Base Pairing:聽 Quantum Chemical Study

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