Theoretical studies of inorganic compounds. 27 Quantum chemical investigations of transition metal nitrido complexes with a TM-N-E linkage (E = main group element)

Philipp Spuhler; Matthias Lein; Gernot Frenking

doi:10.1002/zaac.200390142

Theoretical studies of inorganic compounds. 27 Quantum chemical investigations of transition metal nitrido complexes with a TM-N-E linkage (E = main group element)

Philipp Spuhler, Matthias Lein, Gernot Frenking

University of Marburg

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

8 Scopus citations

Abstract

It is reported about quantum chemical DFT calculations of various transition metal (TM) nitrido complexes which contain a TM-N-E linkage. The goal is to elucidate the nature of the TM-N-E bonding situation with modern quantum chemical tools. Five comparative investigations have been carried out. (a) Comparison of the N-donor ability in the nitrido complexes Cl₃W-N-ECl_n where ECl_n = NaCl, MgCl₂, AlCl₃. (b) Comparative analysis of the bonding situation in Cl₄W-N-X where X = Na, MgCl, AlCl₂, SiCl₃, PCl₂, SCl, Cl. (c) Comparison of the structure and bonding in Cl₅W-NPH₃, Cl₅W-OPH₃⁺, Cl₄W-(NPH₃)(OPH₃)⁺. (d) Comparative analysis of the bonding situation in Cl₅Ta-OPH₃, Cl₅W-NPH₃, Cl₅Re-CPH₃. (e) Energy decomposition analysis of the bonding of the isolobal ligands NPH₃ and Cp with WCl₅.

Original language	English
Pages (from-to)	803-815
Number of pages	13
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	629
Issue number	5
DOIs	https://doi.org/10.1002/zaac.200390142
State	Published - 2003
Externally published	Yes

Keywords

Bonding analysis
Density functional theory
Nitrido complexes
Quantum chemical calculations

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title = "Theoretical studies of inorganic compounds. 27 Quantum chemical investigations of transition metal nitrido complexes with a TM-N-E linkage (E = main group element)",

abstract = "It is reported about quantum chemical DFT calculations of various transition metal (TM) nitrido complexes which contain a TM-N-E linkage. The goal is to elucidate the nature of the TM-N-E bonding situation with modern quantum chemical tools. Five comparative investigations have been carried out. (a) Comparison of the N-donor ability in the nitrido complexes Cl3W-N-ECln where ECln = NaCl, MgCl2, AlCl3. (b) Comparative analysis of the bonding situation in Cl4W-N-X where X = Na, MgCl, AlCl2, SiCl3, PCl2, SCl, Cl. (c) Comparison of the structure and bonding in Cl5W-NPH3, Cl5W-OPH3+, Cl4W-(NPH3)(OPH3)+. (d) Comparative analysis of the bonding situation in Cl5Ta-OPH3, Cl5W-NPH3, Cl5Re-CPH3. (e) Energy decomposition analysis of the bonding of the isolobal ligands NPH3 and Cp with WCl5.",

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Theoretical studies of inorganic compounds. 27 Quantum chemical investigations of transition metal nitrido complexes with a TM-N-E linkage (E = main group element). / Spuhler, Philipp; Lein, Matthias; Frenking, Gernot.
In: Zeitschrift fur Anorganische und Allgemeine Chemie, Vol. 629, No. 5, 2003, p. 803-815.

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

TY - JOUR

T1 - Theoretical studies of inorganic compounds. 27 Quantum chemical investigations of transition metal nitrido complexes with a TM-N-E linkage (E = main group element)

AU - Spuhler, Philipp

AU - Lein, Matthias

AU - Frenking, Gernot

PY - 2003

Y1 - 2003

N2 - It is reported about quantum chemical DFT calculations of various transition metal (TM) nitrido complexes which contain a TM-N-E linkage. The goal is to elucidate the nature of the TM-N-E bonding situation with modern quantum chemical tools. Five comparative investigations have been carried out. (a) Comparison of the N-donor ability in the nitrido complexes Cl3W-N-ECln where ECln = NaCl, MgCl2, AlCl3. (b) Comparative analysis of the bonding situation in Cl4W-N-X where X = Na, MgCl, AlCl2, SiCl3, PCl2, SCl, Cl. (c) Comparison of the structure and bonding in Cl5W-NPH3, Cl5W-OPH3+, Cl4W-(NPH3)(OPH3)+. (d) Comparative analysis of the bonding situation in Cl5Ta-OPH3, Cl5W-NPH3, Cl5Re-CPH3. (e) Energy decomposition analysis of the bonding of the isolobal ligands NPH3 and Cp with WCl5.

AB - It is reported about quantum chemical DFT calculations of various transition metal (TM) nitrido complexes which contain a TM-N-E linkage. The goal is to elucidate the nature of the TM-N-E bonding situation with modern quantum chemical tools. Five comparative investigations have been carried out. (a) Comparison of the N-donor ability in the nitrido complexes Cl3W-N-ECln where ECln = NaCl, MgCl2, AlCl3. (b) Comparative analysis of the bonding situation in Cl4W-N-X where X = Na, MgCl, AlCl2, SiCl3, PCl2, SCl, Cl. (c) Comparison of the structure and bonding in Cl5W-NPH3, Cl5W-OPH3+, Cl4W-(NPH3)(OPH3)+. (d) Comparative analysis of the bonding situation in Cl5Ta-OPH3, Cl5W-NPH3, Cl5Re-CPH3. (e) Energy decomposition analysis of the bonding of the isolobal ligands NPH3 and Cp with WCl5.

KW - Bonding analysis

KW - Density functional theory

KW - Nitrido complexes

KW - Quantum chemical calculations

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M3 - 文章

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Theoretical studies of inorganic compounds. 27 Quantum chemical investigations of transition metal nitrido complexes with a TM-N-E linkage (E = main group element)

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