Multi-configurational quantum chemical studies of the Tc 2X 8 n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 -)

Frederic Poineau; Paul M. Forster; Tanya K. Todorova; Laura Gagliardi; Alfred P. Sattelberger; Kenneth R. Czerwinski

doi:10.1039/c2dt11952h

Multi-configurational quantum chemical studies of the Tc ₂X ₈ ^n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 ^-)

Frederic Poineau, Paul M. Forster, Tanya K. Todorova, Laura Gagliardi, Alfred P. Sattelberger, Kenneth R. Czerwinski

Chemistry (Twin Cities)

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13 Scopus citations

Abstract

The [Cs _{(2 + x)}][H ₃O _{(1 - x)}]Tc ₂Br ₈·4.6H ₂O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc ₂X ₈ ^n- (X = Cl, Br; n = 2, 3) have been performed and indicate the π component in the Tc-Tc bond to be stronger for n = 3.

Original language	English (US)
Pages (from-to)	2869-2872
Number of pages	4
Journal	Dalton Transactions
Volume	41
Issue number	10
DOIs	https://doi.org/10.1039/c2dt11952h
State	Published - Mar 14 2012

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title = "Multi-configurational quantum chemical studies of the Tc 2X 8 n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 -)",

abstract = "The [Cs (2 + x)][H 3O (1 - x)]Tc 2Br 8·4.6H 2O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc 2X 8 n- (X = Cl, Br; n = 2, 3) have been performed and indicate the π component in the Tc-Tc bond to be stronger for n = 3.",

author = "Frederic Poineau and Forster, {Paul M.} and Todorova, {Tanya K.} and Laura Gagliardi and Sattelberger, {Alfred P.} and Czerwinski, {Kenneth R.}",

year = "2012",

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doi = "10.1039/c2dt11952h",

language = "English (US)",

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T1 - Multi-configurational quantum chemical studies of the Tc 2X 8 n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 -)

AU - Poineau, Frederic

AU - Forster, Paul M.

AU - Todorova, Tanya K.

AU - Gagliardi, Laura

AU - Sattelberger, Alfred P.

AU - Czerwinski, Kenneth R.

PY - 2012/3/14

Y1 - 2012/3/14

N2 - The [Cs (2 + x)][H 3O (1 - x)]Tc 2Br 8·4.6H 2O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc 2X 8 n- (X = Cl, Br; n = 2, 3) have been performed and indicate the π component in the Tc-Tc bond to be stronger for n = 3.

AB - The [Cs (2 + x)][H 3O (1 - x)]Tc 2Br 8·4.6H 2O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc 2X 8 n- (X = Cl, Br; n = 2, 3) have been performed and indicate the π component in the Tc-Tc bond to be stronger for n = 3.

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U2 - 10.1039/c2dt11952h

DO - 10.1039/c2dt11952h

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AN - SCOPUS:84857287129

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VL - 41

SP - 2869

EP - 2872

JO - Dalton Transactions

JF - Dalton Transactions

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Multi-configurational quantum chemical studies of the Tc ₂X ₈ ^n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 ^-)

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