SYNTHESIS AND CRYSTAL-STRUCTURE OF THE UNIQUE CHIRAL ANION [RE(2)CL(7)PBZMEPB](-) AND THE DIRECT DETERMINATION OF ITS DELTA-BOND ENERGY BY MOLECULAR MODELING

Patrick Mcardle

SYNTHESIS AND CRYSTAL-STRUCTURE OF THE UNIQUE CHIRAL ANION [RE(2)CL(7)PBZMEPB](-) AND THE DIRECT DETERMINATION OF ITS DELTA-BOND ENERGY BY MOLECULAR MODELING

Patrick Mcardle

Cellular & Molecular Medicine

Research output: Contribution to a Journal (Peer & Non Peer) › Article › peer-review

Abstract

The quadruply bonded chiral anion [Re(2)Cl(2)PBzMePh](-) (Bz=CH(2)Ph) was synthesized and its crystal structure was determined. It crystallized in space group P (1) over bar with unit cell dimensions a=10.677(2), b=12.220(2), c=18.220(4) Angstrom, alpha=85.66(2, beta=75.98(2) and gamma= 80.07(2)degrees. The Re-Re distance was 2.2196(8) Angstrom. The average twist angle chi was 11.6 degrees. The delta-bond energy was determined by molecular modelling to be 9 kcal mol(-1) and 5% greater than the energy required to eclipse [Re2Cl8](2-).

Original language	English (Ireland)
Number of pages	6
Journal	Inorganica Chimica Acta
Volume	229
Publication status	Published - 1 Feb 1995

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Authors
MCARDLE, P,RABBITTE, M,CUNNINGHAM, D

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title = "SYNTHESIS AND CRYSTAL-STRUCTURE OF THE UNIQUE CHIRAL ANION [RE(2)CL(7)PBZMEPB](-) AND THE DIRECT DETERMINATION OF ITS DELTA-BOND ENERGY BY MOLECULAR MODELING",

abstract = "The quadruply bonded chiral anion [Re(2)Cl(2)PBzMePh](-) (Bz=CH(2)Ph) was synthesized and its crystal structure was determined. It crystallized in space group P (1) over bar with unit cell dimensions a=10.677(2), b=12.220(2), c=18.220(4) Angstrom, alpha=85.66(2, beta=75.98(2) and gamma= 80.07(2)degrees. The Re-Re distance was 2.2196(8) Angstrom. The average twist angle chi was 11.6 degrees. The delta-bond energy was determined by molecular modelling to be 9 kcal mol(-1) and 5\% greater than the energy required to eclipse [Re2Cl8](2-).",

author = "Patrick Mcardle",

year = "1995",

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language = "English (Ireland)",

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journal = "Inorganica Chimica Acta",

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AU - Mcardle, Patrick

PY - 1995/2/1

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N2 - The quadruply bonded chiral anion [Re(2)Cl(2)PBzMePh](-) (Bz=CH(2)Ph) was synthesized and its crystal structure was determined. It crystallized in space group P (1) over bar with unit cell dimensions a=10.677(2), b=12.220(2), c=18.220(4) Angstrom, alpha=85.66(2, beta=75.98(2) and gamma= 80.07(2)degrees. The Re-Re distance was 2.2196(8) Angstrom. The average twist angle chi was 11.6 degrees. The delta-bond energy was determined by molecular modelling to be 9 kcal mol(-1) and 5% greater than the energy required to eclipse [Re2Cl8](2-).

AB - The quadruply bonded chiral anion [Re(2)Cl(2)PBzMePh](-) (Bz=CH(2)Ph) was synthesized and its crystal structure was determined. It crystallized in space group P (1) over bar with unit cell dimensions a=10.677(2), b=12.220(2), c=18.220(4) Angstrom, alpha=85.66(2, beta=75.98(2) and gamma= 80.07(2)degrees. The Re-Re distance was 2.2196(8) Angstrom. The average twist angle chi was 11.6 degrees. The delta-bond energy was determined by molecular modelling to be 9 kcal mol(-1) and 5% greater than the energy required to eclipse [Re2Cl8](2-).

M3 - Article

VL - 229

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

ER -

SYNTHESIS AND CRYSTAL-STRUCTURE OF THE UNIQUE CHIRAL ANION [RE(2)CL(7)PBZMEPB](-) AND THE DIRECT DETERMINATION OF ITS DELTA-BOND ENERGY BY MOLECULAR MODELING

Abstract

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