Scandium in Neutral and Positively Charged Ammonia Complexes: Balancing between Sc2+and Sc3+

Shahriar N. Khan; Evangelos Miliordos

doi:10.1021/acs.jpca.0c00693

Scandium in Neutral and Positively Charged Ammonia Complexes: Balancing between Sc²⁺and Sc³⁺

Shahriar N. Khan
, Evangelos Miliordos

Advanced Computing for Chemistry and Mat

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

High-level quantum chemical approaches are performed to study the stability and electronic structure of tri-, di-, monocationic, and neutral scandium ammonia complexes. The calculated binding energies of all Sc(NH3)1-83+,2+,+,0 complexes reveal the higher stability of hexa- and octacoordinated systems. The ground states of Sc(NH3)6,82+ and Sc(NH3)6,8 have a Sc2+(3d1) center, while there are two competitive electronic states for Sc(NH3)6,8+ with a Sc2+(3d1) or a Sc3+ center. The remaining electrons occupy an outer diffuse s-type orbital (1s). The lower lying states involve 3d-3d transitions for Sc(NH3)6,82+ but outer 1s-1p transitions for Sc(NH3)6,8+,0. The addition of one electron to Sc(NH3)6,83+,2+,+ reduces the binding energies but shortens the Sc-N bond lengths. The comparison with the vanadium and yttrium ammonia complexes (studied earlier) reveal the unique identity of scandium balancing between a d- and s-block element.

Original language	English
Pages (from-to)	4400-4412
Number of pages	13
Journal	Journal of Physical Chemistry A
Volume	124
Issue number	22
DOIs	https://doi.org/10.1021/acs.jpca.0c00693
State	Published - Jun 4 2020

Funding

The authors are indebted to Auburn University (AU) for financial support. This work was completed in part with resources provided by the Auburn University Hopper Cluster. The assistance for the P3+ calculations provided by Dr. Filip Pawłowski (AU) is greatly appreciated.

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title = "Scandium in Neutral and Positively Charged Ammonia Complexes: Balancing between Sc2+and Sc3+",

abstract = "High-level quantum chemical approaches are performed to study the stability and electronic structure of tri-, di-, monocationic, and neutral scandium ammonia complexes. The calculated binding energies of all Sc(NH3)1-83+,2+,+,0 complexes reveal the higher stability of hexa- and octacoordinated systems. The ground states of Sc(NH3)6,82+ and Sc(NH3)6,8 have a Sc2+(3d1) center, while there are two competitive electronic states for Sc(NH3)6,8+ with a Sc2+(3d1) or a Sc3+ center. The remaining electrons occupy an outer diffuse s-type orbital (1s). The lower lying states involve 3d-3d transitions for Sc(NH3)6,82+ but outer 1s-1p transitions for Sc(NH3)6,8+,0. The addition of one electron to Sc(NH3)6,83+,2+,+ reduces the binding energies but shortens the Sc-N bond lengths. The comparison with the vanadium and yttrium ammonia complexes (studied earlier) reveal the unique identity of scandium balancing between a d- and s-block element.",

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N2 - High-level quantum chemical approaches are performed to study the stability and electronic structure of tri-, di-, monocationic, and neutral scandium ammonia complexes. The calculated binding energies of all Sc(NH3)1-83+,2+,+,0 complexes reveal the higher stability of hexa- and octacoordinated systems. The ground states of Sc(NH3)6,82+ and Sc(NH3)6,8 have a Sc2+(3d1) center, while there are two competitive electronic states for Sc(NH3)6,8+ with a Sc2+(3d1) or a Sc3+ center. The remaining electrons occupy an outer diffuse s-type orbital (1s). The lower lying states involve 3d-3d transitions for Sc(NH3)6,82+ but outer 1s-1p transitions for Sc(NH3)6,8+,0. The addition of one electron to Sc(NH3)6,83+,2+,+ reduces the binding energies but shortens the Sc-N bond lengths. The comparison with the vanadium and yttrium ammonia complexes (studied earlier) reveal the unique identity of scandium balancing between a d- and s-block element.

AB - High-level quantum chemical approaches are performed to study the stability and electronic structure of tri-, di-, monocationic, and neutral scandium ammonia complexes. The calculated binding energies of all Sc(NH3)1-83+,2+,+,0 complexes reveal the higher stability of hexa- and octacoordinated systems. The ground states of Sc(NH3)6,82+ and Sc(NH3)6,8 have a Sc2+(3d1) center, while there are two competitive electronic states for Sc(NH3)6,8+ with a Sc2+(3d1) or a Sc3+ center. The remaining electrons occupy an outer diffuse s-type orbital (1s). The lower lying states involve 3d-3d transitions for Sc(NH3)6,82+ but outer 1s-1p transitions for Sc(NH3)6,8+,0. The addition of one electron to Sc(NH3)6,83+,2+,+ reduces the binding energies but shortens the Sc-N bond lengths. The comparison with the vanadium and yttrium ammonia complexes (studied earlier) reveal the unique identity of scandium balancing between a d- and s-block element.

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Scandium in Neutral and Positively Charged Ammonia Complexes: Balancing between Sc²⁺and Sc³⁺

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