Intermolecular forces and conformational change upon crystallization: The case of phosphorobenzopyrane derivatives

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DOIResolve DOI: http://doi.org/10.1063/1.1414371
AuthorSearch for: ; Search for:
TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume115
Issue20
Pages93469351; # of pages: 6
Subjectab initio calculations; crystallisation; density functional theory; intermolecular forces; isomerism; molecular configurations; organic compounds
AbstractThe possible conformations of two phosphorobenzopyrane derivatives (I and II) are investigated with the help of ab initio and density functional theory methods. Special attention is paid to the conformation around the phosphine group. It is demonstrated that while I possesses the same conformations in the gas and crystal phases, II assumes a conformation in a crystal that is not the lowest energy conformer in the isolated molecule. The effect is explained by the difference in the crystal packing of benzopyrane rings for the two compounds. The higher energy conformer of II is favored in a crystal since it avoids creation of strong repulsive interaction between neighboring molecules due to short interatomic distances.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12338882
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Record identifier70982493-f3b3-4c96-939e-a2fc587a0896
Record created2009-09-11
Record modified2016-05-09
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