High Pressure Studies on the Planarity of Para-hexaphenyl

Suchismita Guha; Wilhelm Graupner; Roland Resel; Meera Chandrasekhar; H. R. Chandrasekhar; Rainer Glaser; Günther Leising

doi:10.1016/S0379-6779(98)00837-6

High Pressure Studies on the Planarity of Para-hexaphenyl

Suchismita Guha
, Wilhelm Graupner
, Roland Resel
, Meera Chandrasekhar
, H. R. Chandrasekhar
, Rainer Glaser
, Günther Leising

Chemistry

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

Abstract

We present experimental and theoretical findings on the geometry of para -hexaphenyl (PHP) molecules in polycrystalline powder. A new method to assess the planarity of PHP via Raman spectroscopy is presented. Based on this method we describe a W-shaped potential energy curve which governs the torsional motion between neighboring phenyl rings. We determine the activation energy to promote PHP from a non-planar to a planar state to be 0.04 eV, in good agreement with our quantum chemical calculations. Finally we are able to experimentally planarize the molecules by the application of hydrostatic pressure, which modifies the W-shaped potential energy curve to a U-shaped one.

Original language	American English
Journal	Synthetic Metals
Volume	101
DOIs	https://doi.org/10.1016/S0379-6779(98)00837-6
State	Published - May 1 1999

Keywords

Activation energy
Density functional calculations
Density functional theory
Electron energy levels
High pressure effects
Hydrostatic pressure
Molecular dynamics
Molecular structure
Para hexaphenyl
Parahexaphenyl
Phenyl rings
Polycrystalline materials
Potential energy
Probability density function
Quantum chemical calculations
Quantum theory
Raman spectroscopy
Semiconducting organic compounds

Disciplines

Chemistry

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http://doi.org/10.1016/S0379-6779(98)00837-6

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title = "High Pressure Studies on the Planarity of Para-hexaphenyl",

abstract = " We present experimental and theoretical findings on the geometry of para -hexaphenyl (PHP) molecules in polycrystalline powder. A new method to assess the planarity of PHP via Raman spectroscopy is presented. Based on this method we describe a W-shaped potential energy curve which governs the torsional motion between neighboring phenyl rings. We determine the activation energy to promote PHP from a non-planar to a planar state to be 0.04 eV, in good agreement with our quantum chemical calculations. Finally we are able to experimentally planarize the molecules by the application of hydrostatic pressure, which modifies the W-shaped potential energy curve to a U-shaped one.",

keywords = "Activation energy, Density functional calculations, Density functional theory, Electron energy levels, High pressure effects, Hydrostatic pressure, Molecular dynamics, Molecular structure, Para hexaphenyl, Parahexaphenyl, Phenyl rings, Polycrystalline materials, Potential energy, Probability density function, Quantum chemical calculations, Quantum theory, Raman spectroscopy, Semiconducting organic compounds",

author = "Suchismita Guha and Wilhelm Graupner and Roland Resel and Meera Chandrasekhar and Chandrasekhar, \{H. R.\} and Rainer Glaser and G{\"u}nther Leising",

year = "1999",

month = may,

day = "1",

doi = "10.1016/S0379-6779(98)00837-6",

language = "American English",

volume = "101",

journal = "Synthetic Metals",

}

TY - JOUR

T1 - High Pressure Studies on the Planarity of Para-hexaphenyl

AU - Guha, Suchismita

AU - Graupner, Wilhelm

AU - Resel, Roland

AU - Chandrasekhar, Meera

AU - Chandrasekhar, H. R.

AU - Glaser, Rainer

AU - Leising, Günther

PY - 1999/5/1

Y1 - 1999/5/1

N2 - We present experimental and theoretical findings on the geometry of para -hexaphenyl (PHP) molecules in polycrystalline powder. A new method to assess the planarity of PHP via Raman spectroscopy is presented. Based on this method we describe a W-shaped potential energy curve which governs the torsional motion between neighboring phenyl rings. We determine the activation energy to promote PHP from a non-planar to a planar state to be 0.04 eV, in good agreement with our quantum chemical calculations. Finally we are able to experimentally planarize the molecules by the application of hydrostatic pressure, which modifies the W-shaped potential energy curve to a U-shaped one.

AB - We present experimental and theoretical findings on the geometry of para -hexaphenyl (PHP) molecules in polycrystalline powder. A new method to assess the planarity of PHP via Raman spectroscopy is presented. Based on this method we describe a W-shaped potential energy curve which governs the torsional motion between neighboring phenyl rings. We determine the activation energy to promote PHP from a non-planar to a planar state to be 0.04 eV, in good agreement with our quantum chemical calculations. Finally we are able to experimentally planarize the molecules by the application of hydrostatic pressure, which modifies the W-shaped potential energy curve to a U-shaped one.

KW - Activation energy

KW - Density functional calculations

KW - Density functional theory

KW - Electron energy levels

KW - High pressure effects

KW - Hydrostatic pressure

KW - Molecular dynamics

KW - Molecular structure

KW - Para hexaphenyl

KW - Parahexaphenyl

KW - Phenyl rings

KW - Polycrystalline materials

KW - Potential energy

KW - Probability density function

KW - Quantum chemical calculations

KW - Quantum theory

KW - Raman spectroscopy

KW - Semiconducting organic compounds

UR - https://scholarsmine.mst.edu/chem_facwork/2781

UR - http://doi.org/10.1016/S0379-6779(98)00837-6

U2 - 10.1016/S0379-6779(98)00837-6

DO - 10.1016/S0379-6779(98)00837-6

M3 - Article

VL - 101

JO - Synthetic Metals

JF - Synthetic Metals

ER -

High Pressure Studies on the Planarity of Para-hexaphenyl

Abstract

Keywords

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