EDA‐NOCV analysis of carbene‐borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal‐dinitrogen system
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DOI: 10.1002/jcc.26832
Abstract: Binding of dinitrogen (N2) to a transition metal center (M) and followed by its activation under milder conditions is no longer impossible; rather, it is routinely studied in laboratories by transition metal complexes. In contrast,… read more here.
Keywords: nocv analysis; eda nocv; dinitrogen complexes; dinitrogen ... See more keywords
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses
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DOI: 10.1002/jcc.26956
Abstract: Arenes [C6H3R(TMS)(OTf); also called benzyne/aryne precursors] containing inter‐related leaving groups Me3Si (TMS) and CF3SO3(OTf) on the adjacent positions (1,2‐position) are generally converted to their corresponding aryne‐intermediates via the addition of fluoride anion (F−) and subsequent… read more here.
Keywords: tms; tms otf; car; eda nocv ... See more keywords
Stability and bonding of carbon(0)‐iron−N2 complexes relevant to nitrogenase co‐factor: EDA‐NOCV analyses
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DOI: 10.1002/jcc.27012
Abstract: The factors/structural features which are responsible for the binding, activation and reduction of N2 to NH3 by FeMoco of nitrogenase have not been completely understood well. Several relevant model complexes by Holland et al. and… read more here.
Keywords: bonding carbon; eda; eda nocv; nocv analyses ... See more keywords