Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2

Research output: Contribution to conferencePosterResearch

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Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2. / Wu, Lai-Chin; Cheng, Ming-Chuan; Thomsen, Maja Krüger; Schmøkel, Mette Stokkebro; Overgaard, Jacob; Peng, Shie-Ming; Chen, Yu-Sheng; Iversen, Bo Brummerstedt.

2013. Poster session presented at Gordon Research Conferences : Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland.

Research output: Contribution to conferencePosterResearch

Harvard

Wu, L-C, Cheng, M-C, Thomsen, MK, Schmøkel, MS, Overgaard, J, Peng, S-M, Chen, Y-S & Iversen, BB 2013, 'Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2', Gordon Research Conferences : Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland, 02/06/2013 - 07/06/2013.

APA

Wu, L-C., Cheng, M-C., Thomsen, M. K., Schmøkel, M. S., Overgaard, J., Peng, S-M., ... Iversen, B. B. (2013). Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2. Poster session presented at Gordon Research Conferences : Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland.

CBE

Wu L-C, Cheng M-C, Thomsen MK, Schmøkel MS, Overgaard J, Peng S-M, Chen Y-S, Iversen BB. 2013. Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2. Poster session presented at Gordon Research Conferences : Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland.

MLA

Wu, Lai-Chin et al. Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2. Gordon Research Conferences : Electron Distribution & Chemical Bonding, 02 Jun 2013, Les Diablerets, Switzerland, Poster, 2013.

Vancouver

Wu L-C, Cheng M-C, Thomsen MK, Schmøkel MS, Overgaard J, Peng S-M et al. Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2. 2013. Poster session presented at Gordon Research Conferences : Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland.

Author

Wu, Lai-Chin ; Cheng, Ming-Chuan ; Thomsen, Maja Krüger ; Schmøkel, Mette Stokkebro ; Overgaard, Jacob ; Peng, Shie-Ming ; Chen, Yu-Sheng ; Iversen, Bo Brummerstedt. / Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2. Poster session presented at Gordon Research Conferences : Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland.

Bibtex

@conference{d5afb12504474845ad6af9adcb2a171e,
title = "Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2",
abstract = "An experimental and theoretical charge density study, based on Bader’s Quantum Theory: Atoms in Molecule (QTAIM), on a trichromium metal string complex, Cr3(dpa)4Cl2(C2H5OC2H5)x(CH2Cl2)1-x (1, dpa- = bis(2-pyridyl)amido)) is performed. The structure and multipole model of 1 are performed by using experimental X-ray diffraction data which are collected at both 100 K using conventional X-ray source (DS1) and 15 K using synchrotron source (DS2). The three chromium metal string is bridged by four dpa- ligands. These tri-chromium metal ions are bonded to each other and terminated by two Cl- ions on the both ends, forming a [Cl(1)Cr(1)Cr(2)Cr(3)Cl(2)] linear string. Each Cr atoms are coordinated by four N atoms of each dpa- ligand. This metal string is slightly unsymmetrical at both data sets. The bond distance, from DS1 (DS2), of Cr(1)Cr(2), 2.3480(2) (2.3669(1)) {\AA}, is 0.03 (0.003) {\AA} shorter than Cr(2)Cr(3), 2.3773(2) (2.3689(1)) {\AA}. Furthermore, the Cr(1)Cl(1) is 0.04 (0.04) {\AA} longer than Cr(3)Cl(2) (2.5481(2) (2.5335(2)) and 2.5065(2) (2.4947(2)), respectively). The bond characterization of CrCr bonds indicate that the (3,-1) bond critical points are located at the center of CrCr bonds with small value of electron density, ρb ~ 0.25 e/{\AA}3 and small positive value of total energy density, Hb ~ 0.03 H/{\AA}3. The Laplacian density maps of Cr atoms show obviously local valence shell charge concentration (VSCC) along the bisection of CrN bonds. The total d-orbital populations of Cr atoms have similar value of 4.76 e for Cr(1) and Cr(3) but has slightly larger value of 4.8 e for Cr(2). The charge difference becomes larger at 15 K (4.61 for Cr(2) and 4.3 for Cr(1) and Cr(3). The electron populations of each five d-orbitals are populated unevenly. The dx2-y2 orbital which points to CrN bonds has smallest population in all three Cr atoms. This is consistent to the observation of Laplacian density of Cr atoms. The theoretical charge density analyses show good agreement with experimental one. A detailed analysis of the electron density will be given.",
keywords = "Charge density, Molecular wire, Linear metal-string, Synchrotron radiation",
author = "Lai-Chin Wu and Ming-Chuan Cheng and Thomsen, {Maja Kr{\"u}ger} and Schm{\o}kel, {Mette Stokkebro} and Jacob Overgaard and Shie-Ming Peng and Yu-Sheng Chen and Iversen, {Bo Brummerstedt}",
year = "2013",
language = "English",
note = "Gordon Research Conferences : Electron Distribution & Chemical Bonding ; Conference date: 02-06-2013 Through 07-06-2013",

}

RIS

TY - CONF

T1 - Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2

AU - Wu, Lai-Chin

AU - Cheng, Ming-Chuan

AU - Thomsen, Maja Krüger

AU - Schmøkel, Mette Stokkebro

AU - Overgaard, Jacob

AU - Peng, Shie-Ming

AU - Chen, Yu-Sheng

AU - Iversen, Bo Brummerstedt

PY - 2013

Y1 - 2013

N2 - An experimental and theoretical charge density study, based on Bader’s Quantum Theory: Atoms in Molecule (QTAIM), on a trichromium metal string complex, Cr3(dpa)4Cl2(C2H5OC2H5)x(CH2Cl2)1-x (1, dpa- = bis(2-pyridyl)amido)) is performed. The structure and multipole model of 1 are performed by using experimental X-ray diffraction data which are collected at both 100 K using conventional X-ray source (DS1) and 15 K using synchrotron source (DS2). The three chromium metal string is bridged by four dpa- ligands. These tri-chromium metal ions are bonded to each other and terminated by two Cl- ions on the both ends, forming a [Cl(1)Cr(1)Cr(2)Cr(3)Cl(2)] linear string. Each Cr atoms are coordinated by four N atoms of each dpa- ligand. This metal string is slightly unsymmetrical at both data sets. The bond distance, from DS1 (DS2), of Cr(1)Cr(2), 2.3480(2) (2.3669(1)) Å, is 0.03 (0.003) Å shorter than Cr(2)Cr(3), 2.3773(2) (2.3689(1)) Å. Furthermore, the Cr(1)Cl(1) is 0.04 (0.04) Å longer than Cr(3)Cl(2) (2.5481(2) (2.5335(2)) and 2.5065(2) (2.4947(2)), respectively). The bond characterization of CrCr bonds indicate that the (3,-1) bond critical points are located at the center of CrCr bonds with small value of electron density, ρb ~ 0.25 e/Å3 and small positive value of total energy density, Hb ~ 0.03 H/Å3. The Laplacian density maps of Cr atoms show obviously local valence shell charge concentration (VSCC) along the bisection of CrN bonds. The total d-orbital populations of Cr atoms have similar value of 4.76 e for Cr(1) and Cr(3) but has slightly larger value of 4.8 e for Cr(2). The charge difference becomes larger at 15 K (4.61 for Cr(2) and 4.3 for Cr(1) and Cr(3). The electron populations of each five d-orbitals are populated unevenly. The dx2-y2 orbital which points to CrN bonds has smallest population in all three Cr atoms. This is consistent to the observation of Laplacian density of Cr atoms. The theoretical charge density analyses show good agreement with experimental one. A detailed analysis of the electron density will be given.

AB - An experimental and theoretical charge density study, based on Bader’s Quantum Theory: Atoms in Molecule (QTAIM), on a trichromium metal string complex, Cr3(dpa)4Cl2(C2H5OC2H5)x(CH2Cl2)1-x (1, dpa- = bis(2-pyridyl)amido)) is performed. The structure and multipole model of 1 are performed by using experimental X-ray diffraction data which are collected at both 100 K using conventional X-ray source (DS1) and 15 K using synchrotron source (DS2). The three chromium metal string is bridged by four dpa- ligands. These tri-chromium metal ions are bonded to each other and terminated by two Cl- ions on the both ends, forming a [Cl(1)Cr(1)Cr(2)Cr(3)Cl(2)] linear string. Each Cr atoms are coordinated by four N atoms of each dpa- ligand. This metal string is slightly unsymmetrical at both data sets. The bond distance, from DS1 (DS2), of Cr(1)Cr(2), 2.3480(2) (2.3669(1)) Å, is 0.03 (0.003) Å shorter than Cr(2)Cr(3), 2.3773(2) (2.3689(1)) Å. Furthermore, the Cr(1)Cl(1) is 0.04 (0.04) Å longer than Cr(3)Cl(2) (2.5481(2) (2.5335(2)) and 2.5065(2) (2.4947(2)), respectively). The bond characterization of CrCr bonds indicate that the (3,-1) bond critical points are located at the center of CrCr bonds with small value of electron density, ρb ~ 0.25 e/Å3 and small positive value of total energy density, Hb ~ 0.03 H/Å3. The Laplacian density maps of Cr atoms show obviously local valence shell charge concentration (VSCC) along the bisection of CrN bonds. The total d-orbital populations of Cr atoms have similar value of 4.76 e for Cr(1) and Cr(3) but has slightly larger value of 4.8 e for Cr(2). The charge difference becomes larger at 15 K (4.61 for Cr(2) and 4.3 for Cr(1) and Cr(3). The electron populations of each five d-orbitals are populated unevenly. The dx2-y2 orbital which points to CrN bonds has smallest population in all three Cr atoms. This is consistent to the observation of Laplacian density of Cr atoms. The theoretical charge density analyses show good agreement with experimental one. A detailed analysis of the electron density will be given.

KW - Charge density

KW - Molecular wire

KW - Linear metal-string

KW - Synchrotron radiation

M3 - Poster

ER -