The butane condensed matter conformational problem

A.C.J. Weber; C.A. de Lange; W.L. Meerts; E.E. Burnell

doi:10.1016/j.cplett.2010.07.014

The butane condensed matter conformational problem

A.C.J. Weber
, C.A. de Lange
, W.L. Meerts
, E.E. Burnell

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

From the dipolar couplings of orientationally ordered n-butane obtained by NMR spectroscopy we have calculated conformer probabilities using the modified Chord (Cd) and Size-and-Shape (CI) models to estimate the conformational dependence of the order matrix. All calculation methods make use of Gaussian 03 structures for the gauche and trans conformers. Calculations were performed for both the Rotational Isomeric State (RIS) approximation, as well as a continuous gas-phase potential for the dihedral angle rotation. Conformational probability distribution functions for butane as a solute in the ordered liquid-crystal solvent are obtained. © 2010 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	257-262
Number of pages	6
Journal	Chemical Physics Letters
Volume	496
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.07.014
Publication status	Published - 2010

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10.1016/j.cplett.2010.07.014

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title = "The butane condensed matter conformational problem",

abstract = "From the dipolar couplings of orientationally ordered n-butane obtained by NMR spectroscopy we have calculated conformer probabilities using the modified Chord (Cd) and Size-and-Shape (CI) models to estimate the conformational dependence of the order matrix. All calculation methods make use of Gaussian 03 structures for the gauche and trans conformers. Calculations were performed for both the Rotational Isomeric State (RIS) approximation, as well as a continuous gas-phase potential for the dihedral angle rotation. Conformational probability distribution functions for butane as a solute in the ordered liquid-crystal solvent are obtained. {\textcopyright} 2010 Elsevier B.V. All rights reserved.",

author = "A.C.J. Weber and \{de Lange\}, C.A. and W.L. Meerts and E.E. Burnell",

year = "2010",

doi = "10.1016/j.cplett.2010.07.014",

language = "English",

volume = "496",

pages = "257--262",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - The butane condensed matter conformational problem

AU - Weber, A.C.J.

AU - de Lange, C.A.

AU - Meerts, W.L.

AU - Burnell, E.E.

PY - 2010

Y1 - 2010

N2 - From the dipolar couplings of orientationally ordered n-butane obtained by NMR spectroscopy we have calculated conformer probabilities using the modified Chord (Cd) and Size-and-Shape (CI) models to estimate the conformational dependence of the order matrix. All calculation methods make use of Gaussian 03 structures for the gauche and trans conformers. Calculations were performed for both the Rotational Isomeric State (RIS) approximation, as well as a continuous gas-phase potential for the dihedral angle rotation. Conformational probability distribution functions for butane as a solute in the ordered liquid-crystal solvent are obtained. © 2010 Elsevier B.V. All rights reserved.

AB - From the dipolar couplings of orientationally ordered n-butane obtained by NMR spectroscopy we have calculated conformer probabilities using the modified Chord (Cd) and Size-and-Shape (CI) models to estimate the conformational dependence of the order matrix. All calculation methods make use of Gaussian 03 structures for the gauche and trans conformers. Calculations were performed for both the Rotational Isomeric State (RIS) approximation, as well as a continuous gas-phase potential for the dihedral angle rotation. Conformational probability distribution functions for butane as a solute in the ordered liquid-crystal solvent are obtained. © 2010 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.cplett.2010.07.014

DO - 10.1016/j.cplett.2010.07.014

M3 - Article

SN - 0009-2614

VL - 496

SP - 257

EP - 262

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

The butane condensed matter conformational problem

Abstract

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