Experimental and theoretical studies of carbodiphosphorane-CX2 adducts with unusual bonding situations: Preparation, crystal structures, and bonding analyses of S2CC(PPh3)2, O 2CC(PPh3)2, and [(CO)4MS 2CC(PPh3)2] (M = Cr, Mo, W)

Wolfgang Petz; Christian Kutschera; Maya Heitbaum; Gernot Frenking; Ralf Tonner; Bernhard Neumuller

doi:10.1021/ic048397l

Experimental and theoretical studies of carbodiphosphorane-CX₂ adducts with unusual bonding situations: Preparation, crystal structures, and bonding analyses of S₂CC(PPh₃)₂, O ₂CC(PPh₃)₂, and [(CO)₄MS ₂CC(PPh₃)₂] (M = Cr, Mo, W)

Wolfgang Petz, Christian Kutschera, Maya Heitbaum, Gernot Frenking, Ralf Tonner, Bernhard Neumuller

University of Marburg

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

92 Scopus citations

Abstract

We report about the first X-ray structure analyses of the CS₂ and CO₂ adducts with carbodiphosphorane C(PPh₃) ₂ and the synthesis and X-ray structure analysis of group 6 carbonyl complexes with compound S₂CC(PPh₃)₂ as a ligand [(CO)₄MS₂CC(PPh₃)₂] (M = Cr, Mo, W). The nature of the carbon-carbon bonding in X₂CC(PPh ₃)₂ and in the model compounds X₂CC(PH ₃)₂ and the metal-ligand bonding in [(CO) ₄MoS₂CC(PH₃)₂] have been analyzed with charge and energy decomposition methods using DF calculations. Carbodiphosphoranes C(PR₃)₂ are double electron pair donors having σ- and π-carbon lone-pair orbitals as the two highest occupied MOs.

Original language	English
Pages (from-to)	1263-1274
Number of pages	12
Journal	Inorganic Chemistry
Volume	44
Issue number	5
DOIs	https://doi.org/10.1021/ic048397l
State	Published - 7 Mar 2005
Externally published	Yes

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Petz, W., Kutschera, C., Heitbaum, M., Frenking, G., Tonner, R., & Neumuller, B. (2005). Experimental and theoretical studies of carbodiphosphorane-CX₂ adducts with unusual bonding situations: Preparation, crystal structures, and bonding analyses of S₂CC(PPh₃)₂, O ₂CC(PPh₃)₂, and [(CO)₄MS ₂CC(PPh₃)₂] (M = Cr, Mo, W). Inorganic Chemistry, 44(5), 1263-1274. https://doi.org/10.1021/ic048397l

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title = "Experimental and theoretical studies of carbodiphosphorane-CX2 adducts with unusual bonding situations: Preparation, crystal structures, and bonding analyses of S2CC(PPh3)2, O 2CC(PPh3)2, and [(CO)4MS 2CC(PPh3)2] (M = Cr, Mo, W)",

abstract = "We report about the first X-ray structure analyses of the CS2 and CO2 adducts with carbodiphosphorane C(PPh3) 2 and the synthesis and X-ray structure analysis of group 6 carbonyl complexes with compound S2CC(PPh3)2 as a ligand [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W). The nature of the carbon-carbon bonding in X2CC(PPh 3)2 and in the model compounds X2CC(PH 3)2 and the metal-ligand bonding in [(CO) 4MoS2CC(PH3)2] have been analyzed with charge and energy decomposition methods using DF calculations. Carbodiphosphoranes C(PR3)2 are double electron pair donors having σ- and π-carbon lone-pair orbitals as the two highest occupied MOs.",

author = "Wolfgang Petz and Christian Kutschera and Maya Heitbaum and Gernot Frenking and Ralf Tonner and Bernhard Neumuller",

year = "2005",

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Petz, W, Kutschera, C, Heitbaum, M, Frenking, G, Tonner, R & Neumuller, B 2005, 'Experimental and theoretical studies of carbodiphosphorane-CX₂ adducts with unusual bonding situations: Preparation, crystal structures, and bonding analyses of S₂CC(PPh₃)₂, O ₂CC(PPh₃)₂, and [(CO)₄MS ₂CC(PPh₃)₂] (M = Cr, Mo, W)', Inorganic Chemistry, vol. 44, no. 5, pp. 1263-1274. https://doi.org/10.1021/ic048397l

Experimental and theoretical studies of carbodiphosphorane-CX₂ adducts with unusual bonding situations: Preparation, crystal structures, and bonding analyses of S₂CC(PPh₃)₂, O ₂CC(PPh₃)₂, and [(CO)₄MS ₂CC(PPh₃)₂] (M = Cr, Mo, W). / Petz, Wolfgang; Kutschera, Christian; Heitbaum, Maya et al.
In: Inorganic Chemistry, Vol. 44, No. 5, 07.03.2005, p. 1263-1274.

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

TY - JOUR

T1 - Experimental and theoretical studies of carbodiphosphorane-CX2 adducts with unusual bonding situations

T2 - Preparation, crystal structures, and bonding analyses of S2CC(PPh3)2, O 2CC(PPh3)2, and [(CO)4MS 2CC(PPh3)2] (M = Cr, Mo, W)

AU - Petz, Wolfgang

AU - Kutschera, Christian

AU - Heitbaum, Maya

AU - Frenking, Gernot

AU - Tonner, Ralf

AU - Neumuller, Bernhard

PY - 2005/3/7

Y1 - 2005/3/7

N2 - We report about the first X-ray structure analyses of the CS2 and CO2 adducts with carbodiphosphorane C(PPh3) 2 and the synthesis and X-ray structure analysis of group 6 carbonyl complexes with compound S2CC(PPh3)2 as a ligand [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W). The nature of the carbon-carbon bonding in X2CC(PPh 3)2 and in the model compounds X2CC(PH 3)2 and the metal-ligand bonding in [(CO) 4MoS2CC(PH3)2] have been analyzed with charge and energy decomposition methods using DF calculations. Carbodiphosphoranes C(PR3)2 are double electron pair donors having σ- and π-carbon lone-pair orbitals as the two highest occupied MOs.

AB - We report about the first X-ray structure analyses of the CS2 and CO2 adducts with carbodiphosphorane C(PPh3) 2 and the synthesis and X-ray structure analysis of group 6 carbonyl complexes with compound S2CC(PPh3)2 as a ligand [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W). The nature of the carbon-carbon bonding in X2CC(PPh 3)2 and in the model compounds X2CC(PH 3)2 and the metal-ligand bonding in [(CO) 4MoS2CC(PH3)2] have been analyzed with charge and energy decomposition methods using DF calculations. Carbodiphosphoranes C(PR3)2 are double electron pair donors having σ- and π-carbon lone-pair orbitals as the two highest occupied MOs.

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U2 - 10.1021/ic048397l

DO - 10.1021/ic048397l

M3 - 文章

AN - SCOPUS:14744304189

SN - 0020-1669

VL - 44

SP - 1263

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 5