[BeCl2(Ph2PCH2PPh2) 2] - Ein donor-akzeptorkomplex des berylliums mit dem bis(diphenylphosphanyl)methan-liganden

Gernot Frenking; Nicole Holzmann; Bernhard Neumüller; Kurt Dehnicke

doi:10.1002/zaac.201000172

[BeCl₂(Ph₂PCH₂PPh₂) ₂] - Ein donor-akzeptorkomplex des berylliums mit dem bis(diphenylphosphanyl)methan-liganden

Translated title of the contribution: [BeCl₂(Ph₂PCH₂PPh₂) ₂] - A donor-acceptor complex of beryllium with the ligand bis(diphenylphosphanyl)methane

Gernot Frenking, Nicole Holzmann, Bernhard Neumüller, Kurt Dehnicke

University of Marburg

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

25 Scopus citations

Abstract

The donor-acceptor complex [BeCl₂(Ph₂PCH ₂PPh₂)₂] (1·2CH₂Cl ₂) was prepared from beryllium dichloride and bis(diphenylphosphanyl) methane in dichloromethane suspension to give colorless single crystals, which were characterized by X-ray diffraction, IR spectroscopy, and DFT calculations. Compound 1·2CH₂Cl₂ crystallizes monoclinically in space group C2/c with four formula units per unit cell. Lattice dimensions at 193(2) K: a = 2339.5(2), b = 916.7(1), c = 2415.4(2) pm, β = 97.15(1)° R₁ = 0.0386. The structure of 1 consists of distorted tetrahedral molecules with site symmetry C₂ and bond lengths Be-Cl of 196.8(2) pm and Be-P of 220.6(3) pm. Quantum chemical calculations at the RI-BP86/SV(P) level give a structure of 1, which is in very good agreement with the experimental one. The calculations predict that the bond dissociation energies of the first and second Ph₂PCH₂PPh₂ ligand from 1 are D_e = 16.8 kcal·mol^-1 and 24.3 kcal·mol^-1, respectively.

Translated title of the contribution	[BeCl₂(Ph₂PCH₂PPh₂) ₂] - A donor-acceptor complex of beryllium with the ligand bis(diphenylphosphanyl)methane
Original language	German
Pages (from-to)	1772-1775
Number of pages	4
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	636
Issue number	9-10
DOIs	https://doi.org/10.1002/zaac.201000172
State	Published - Sep 2010
Externally published	Yes

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title = "[BeCl2(Ph2PCH2PPh2) 2] - Ein donor-akzeptorkomplex des berylliums mit dem bis(diphenylphosphanyl)methan-liganden",

abstract = "The donor-acceptor complex [BeCl2(Ph2PCH 2PPh2)2] (1·2CH2Cl 2) was prepared from beryllium dichloride and bis(diphenylphosphanyl) methane in dichloromethane suspension to give colorless single crystals, which were characterized by X-ray diffraction, IR spectroscopy, and DFT calculations. Compound 1·2CH2Cl2 crystallizes monoclinically in space group C2/c with four formula units per unit cell. Lattice dimensions at 193(2) K: a = 2339.5(2), b = 916.7(1), c = 2415.4(2) pm, β = 97.15(1)° R1 = 0.0386. The structure of 1 consists of distorted tetrahedral molecules with site symmetry C2 and bond lengths Be-Cl of 196.8(2) pm and Be-P of 220.6(3) pm. Quantum chemical calculations at the RI-BP86/SV(P) level give a structure of 1, which is in very good agreement with the experimental one. The calculations predict that the bond dissociation energies of the first and second Ph2PCH2PPh2 ligand from 1 are De = 16.8 kcal·mol-1 and 24.3 kcal·mol-1, respectively.",

keywords = "Beryllium, Bis(diphenylphosphanyl)methane, Density functional calculations, Donor-acceptor complex, IR spectra, X-ray diffraction",

author = "Gernot Frenking and Nicole Holzmann and Bernhard Neum{\"u}ller and Kurt Dehnicke",

year = "2010",

month = sep,

doi = "10.1002/zaac.201000172",

language = "德语",

volume = "636",

pages = "1772--1775",

journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",

issn = "0044-2313",

publisher = "Wiley-VCH Verlag",

number = "9-10",

}

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T1 - [BeCl2(Ph2PCH2PPh2) 2] - Ein donor-akzeptorkomplex des berylliums mit dem bis(diphenylphosphanyl)methan-liganden

AU - Frenking, Gernot

AU - Holzmann, Nicole

AU - Neumüller, Bernhard

AU - Dehnicke, Kurt

PY - 2010/9

Y1 - 2010/9

N2 - The donor-acceptor complex [BeCl2(Ph2PCH 2PPh2)2] (1·2CH2Cl 2) was prepared from beryllium dichloride and bis(diphenylphosphanyl) methane in dichloromethane suspension to give colorless single crystals, which were characterized by X-ray diffraction, IR spectroscopy, and DFT calculations. Compound 1·2CH2Cl2 crystallizes monoclinically in space group C2/c with four formula units per unit cell. Lattice dimensions at 193(2) K: a = 2339.5(2), b = 916.7(1), c = 2415.4(2) pm, β = 97.15(1)° R1 = 0.0386. The structure of 1 consists of distorted tetrahedral molecules with site symmetry C2 and bond lengths Be-Cl of 196.8(2) pm and Be-P of 220.6(3) pm. Quantum chemical calculations at the RI-BP86/SV(P) level give a structure of 1, which is in very good agreement with the experimental one. The calculations predict that the bond dissociation energies of the first and second Ph2PCH2PPh2 ligand from 1 are De = 16.8 kcal·mol-1 and 24.3 kcal·mol-1, respectively.

AB - The donor-acceptor complex [BeCl2(Ph2PCH 2PPh2)2] (1·2CH2Cl 2) was prepared from beryllium dichloride and bis(diphenylphosphanyl) methane in dichloromethane suspension to give colorless single crystals, which were characterized by X-ray diffraction, IR spectroscopy, and DFT calculations. Compound 1·2CH2Cl2 crystallizes monoclinically in space group C2/c with four formula units per unit cell. Lattice dimensions at 193(2) K: a = 2339.5(2), b = 916.7(1), c = 2415.4(2) pm, β = 97.15(1)° R1 = 0.0386. The structure of 1 consists of distorted tetrahedral molecules with site symmetry C2 and bond lengths Be-Cl of 196.8(2) pm and Be-P of 220.6(3) pm. Quantum chemical calculations at the RI-BP86/SV(P) level give a structure of 1, which is in very good agreement with the experimental one. The calculations predict that the bond dissociation energies of the first and second Ph2PCH2PPh2 ligand from 1 are De = 16.8 kcal·mol-1 and 24.3 kcal·mol-1, respectively.

KW - Beryllium

KW - Bis(diphenylphosphanyl)methane

KW - Density functional calculations

KW - Donor-acceptor complex

KW - IR spectra

KW - X-ray diffraction

UR - http://www.scopus.com/inward/record.url?scp=77956358152&partnerID=8YFLogxK

U2 - 10.1002/zaac.201000172

DO - 10.1002/zaac.201000172

M3 - 文章

AN - SCOPUS:77956358152

SN - 0044-2313

VL - 636

SP - 1772

EP - 1775

JO - Zeitschrift fur Anorganische und Allgemeine Chemie

JF - Zeitschrift fur Anorganische und Allgemeine Chemie

IS - 9-10

ER -

[BeCl₂(Ph₂PCH₂PPh₂) ₂] - Ein donor-akzeptorkomplex des berylliums mit dem bis(diphenylphosphanyl)methan-liganden

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