Bis(β-ketoiminate) dioxo tungsten(VI) complexes as precursors for growth of WO by aerosol-assisted chemical vapor deposition

Su, Xiaoming; Panariti, Persi; Abboud, Khalil A.; McElwee‐White, Lisa

doi:10.1016/j.poly.2019.05.013

Cited by 3 publications

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Chiral‐at‐Metal Racemization Unraveled for MX₂(a‐chel)₂ by means of a Computational Analysis of MoO₂(acnac)₂

Dhimba,

Muller,

Lammertsma

2023

Chemistry A European J

View full text Add to dashboard Cite

Octahedral chiral‐at‐metal complexes MX2(a‐chel)2 (a‑chel = asymmetric chelate) can rearrange their ligands by four mechanisms known as the Bailar (B), Ray‐Dutt (RD), Conte‐Hippler (CH), and Dhimba‐Muller‐Lammertsma (DML) twists. Racemization involves their interconnections, which were computed for MoO2(acnac)2 (acnac = β‐ketoiminate) using density functional theory at ωB97x‐D with the 6‐31G(d,p) and 6‐311G(2d,p) basis sets and LANL2DZ for molybdenum. Racemizing the cis(NN) isomer, being the global energy minimum with trans oriented imine groups, is a three step process (DML‐CH‐DML) that requires 17.4 kcal/mol, while all three cis isomers (cis(NN), cis(NO), and cis(OO)) interconvert at ≤ 17.9 kcal/mol. The B and RD twists are energetically not competitive and neither are the trans isomers. The interconnection of all enantiomeric minima and transition structures is summarized in a graph that also visualizes valley ridge inflection points for two of the three CH twists. Geometrical features of the minima and twists are given. Lastly, the influence of N‐substitution on the favored racemization pathway is evaluated. The present comprehensive study serves as a template for designing chiral‐at‐metal MX2(a‐chel)2 catalysts that may retain their chiral integrity.

show abstract

Chiral‐at‐Metal Racemization Unraveled for MX₂(a‐chel)₂ by means of a Computational Analysis of MoO₂(acnac)₂

Dhimba,

Muller,

Lammertsma

2023

Chemistry A European J

View full text Add to dashboard Cite

show abstract

Precursor design and impact of structure on the fabrication of materials

Bhide

Mears

Carmalt

et al. 2022

Nanomaterials via Single-Source Precursors

View full text Add to dashboard Cite

Precursors for chemical vapor deposition of tungsten oxide and molybdenum oxide

Bock

et al. 2020

Coordination Chemistry Reviews

View full text Add to dashboard Cite

Bis(β-ketoiminate) dioxo tungsten(VI) complexes as precursors for growth of WO by aerosol-assisted chemical vapor deposition

Cited by 3 publications

References 40 publications

Chiral‐at‐Metal Racemization Unraveled for MX₂(a‐chel)₂ by means of a Computational Analysis of MoO₂(acnac)₂

Chiral‐at‐Metal Racemization Unraveled for MX₂(a‐chel)₂ by means of a Computational Analysis of MoO₂(acnac)₂

Precursor design and impact of structure on the fabrication of materials

Precursors for chemical vapor deposition of tungsten oxide and molybdenum oxide

Contact Info

Product

Resources

About

Bis(β-ketoiminate) dioxo tungsten(VI) complexes as precursors for growth of WO by aerosol-assisted chemical vapor deposition

Cited by 3 publications

References 40 publications

Chiral‐at‐Metal Racemization Unraveled for MX2(a‐chel)2 by means of a Computational Analysis of MoO2(acnac)2

Chiral‐at‐Metal Racemization Unraveled for MX2(a‐chel)2 by means of a Computational Analysis of MoO2(acnac)2

Precursor design and impact of structure on the fabrication of materials

Precursors for chemical vapor deposition of tungsten oxide and molybdenum oxide

Contact Info

Product

Resources

About

Chiral‐at‐Metal Racemization Unraveled for MX₂(a‐chel)₂ by means of a Computational Analysis of MoO₂(acnac)₂

Chiral‐at‐Metal Racemization Unraveled for MX₂(a‐chel)₂ by means of a Computational Analysis of MoO₂(acnac)₂