Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OCH) (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

Covalency is complex yet central to our understanding of chemical bonding, particularly in the actinide series. Here we assess covalency in a series of isostructural d and f transition element compounds M(OC 6 H 5 ) 4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np) using scalar relativistic hybrid density funct...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-08, Vol.22 (29), p.1684-16812
Hauptverfasser:	Berryman, Victoria E. J, Shephard, Jacob J, Ochiai, Tatsumi, Price, Amy N, Arnold, Polly L, Parsons, Simon, Kaltsoyannis, Nikolas
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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