Interpreting molecular crystal disorder in plumbocene, Pb(C5H5)2: Insight from theory

Carole Morrison; Dominic C. Wright; Richard A. Layfield

doi:10.1021/ja025709f

Interpreting molecular crystal disorder in plumbocene, Pb(C₅H₅)₂: Insight from theory

Carole Morrison, Dominic C. Wright, Richard A. Layfield

School of Chemistry

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

Abstract / Description of output

Plane-wave density functional theory has been applied in a novel way to help interpret the molecular crystal structure disorder observed in the orthorhombic zigzag phase of plumbocene, Pb(C₅H₅)₂. A crystal lattice comprising uniformly staggered C₅H₅ rings was found to be lower in energy by 2,8 kJ mol^-1 per unit cell, compared to a uniformly eclipsed packing arrangement, This energy difference has been attributed to the difference in the strength of intermolecular interactions between the Pb(C₅H₅)₂ chains for the two different lattices. The calculations performed allowed the determination of the crystallographic occupancy factors by a quantum mechanical technique for the first time.

Original language	English
Pages (from-to)	6775-6780
Journal	Journal of the American Chemical Society
Volume	124
Issue number	23
DOIs	https://doi.org/10.1021/ja025709f
Publication status	Published - 12 Jun 2002

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10.1021/ja025709f

Interpreting Molecular Crystal Disorder in Plumbocene, Pb(C5H5)2 Insight from Theory
Copyright © 2002 by the American Chemical Society. All rights reserved.
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http://pubs.acs.org/doi/full/10.1021/ja025709f

British Crystallographic Association Spring Meeting
Carole Morrison (Invited speaker)
2007
Activity: Participating in or organising an event types › Participation in conference

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title = "Interpreting molecular crystal disorder in plumbocene, Pb(C5H5)2: Insight from theory",

abstract = "Plane-wave density functional theory has been applied in a novel way to help interpret the molecular crystal structure disorder observed in the orthorhombic zigzag phase of plumbocene, Pb(C5H5)2. A crystal lattice comprising uniformly staggered C5H5 rings was found to be lower in energy by 2,8 kJ mol-1 per unit cell, compared to a uniformly eclipsed packing arrangement, This energy difference has been attributed to the difference in the strength of intermolecular interactions between the Pb(C5H5)2 chains for the two different lattices. The calculations performed allowed the determination of the crystallographic occupancy factors by a quantum mechanical technique for the first time.",

author = "Carole Morrison and Wright, {Dominic C.} and Layfield, {Richard A.}",

year = "2002",

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AU - Morrison, Carole

AU - Wright, Dominic C.

AU - Layfield, Richard A.

PY - 2002/6/12

Y1 - 2002/6/12

N2 - Plane-wave density functional theory has been applied in a novel way to help interpret the molecular crystal structure disorder observed in the orthorhombic zigzag phase of plumbocene, Pb(C5H5)2. A crystal lattice comprising uniformly staggered C5H5 rings was found to be lower in energy by 2,8 kJ mol-1 per unit cell, compared to a uniformly eclipsed packing arrangement, This energy difference has been attributed to the difference in the strength of intermolecular interactions between the Pb(C5H5)2 chains for the two different lattices. The calculations performed allowed the determination of the crystallographic occupancy factors by a quantum mechanical technique for the first time.

AB - Plane-wave density functional theory has been applied in a novel way to help interpret the molecular crystal structure disorder observed in the orthorhombic zigzag phase of plumbocene, Pb(C5H5)2. A crystal lattice comprising uniformly staggered C5H5 rings was found to be lower in energy by 2,8 kJ mol-1 per unit cell, compared to a uniformly eclipsed packing arrangement, This energy difference has been attributed to the difference in the strength of intermolecular interactions between the Pb(C5H5)2 chains for the two different lattices. The calculations performed allowed the determination of the crystallographic occupancy factors by a quantum mechanical technique for the first time.

U2 - 10.1021/ja025709f

DO - 10.1021/ja025709f

M3 - Article

SN - 0002-7863

VL - 124

SP - 6775

EP - 6780

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 23

ER -

Interpreting molecular crystal disorder in plumbocene, Pb(C5H5)2: Insight from theory

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British Crystallographic Association Spring Meeting

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Interpreting molecular crystal disorder in plumbocene, Pb(C₅H₅)₂: Insight from theory