Intra- and intermolecular interactions and water pincer in the crystal structure of a 3-P(O)Ph2 substituted 1,2,3,6-tetrahydrophosphinine oxide hydrate

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Abstract

Single crystal X-ray structure analysis of 3-diphenylphosphinoxido-1- phenyl-4-chloro-1,2,3,6-tetrahydrophosphinine oxide (1)·H2O provided experimental proof for a transannular PO⋯HC type interaction. The embedded water molecule bridges two PO groups of the P-heterocycle via intra-associate hydrogen bonds. Theoretical calculations showed that the conformation of the hetero-ring alters only slightly due to the presence of the water molecule. Thus 1 behaves as a preorganized host molecule for water, presenting a minimum ring-size molecular environment for water binding.

Original languageEnglish
Pages (from-to)561-565
Number of pages5
JournalCrystEngComm
Volume9
Issue number7
DOIs
Publication statusPublished - 2007

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Hydrates
hydrates
Oxides
Crystal structure
crystal structure
oxides
Water
water
Molecules
interactions
molecules
rings
Conformations
Hydrogen bonds
Single crystals
hydrogen bonds
X rays
single crystals
x rays

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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title = "Intra- and intermolecular interactions and water pincer in the crystal structure of a 3-P(O)Ph2 substituted 1,2,3,6-tetrahydrophosphinine oxide hydrate",
abstract = "Single crystal X-ray structure analysis of 3-diphenylphosphinoxido-1- phenyl-4-chloro-1,2,3,6-tetrahydrophosphinine oxide (1)·H2O provided experimental proof for a transannular PO⋯HC type interaction. The embedded water molecule bridges two PO groups of the P-heterocycle via intra-associate hydrogen bonds. Theoretical calculations showed that the conformation of the hetero-ring alters only slightly due to the presence of the water molecule. Thus 1 behaves as a preorganized host molecule for water, presenting a minimum ring-size molecular environment for water binding.",
author = "M. Czugler and T. K{\"o}rtv{\'e}lyesi and L{\'a}szl{\'o} F{\'a}bi{\'a}n and M. Sipos and G. Keglevich",
year = "2007",
doi = "10.1039/b702137b",
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T1 - Intra- and intermolecular interactions and water pincer in the crystal structure of a 3-P(O)Ph2 substituted 1,2,3,6-tetrahydrophosphinine oxide hydrate

AU - Czugler, M.

AU - Körtvélyesi, T.

AU - Fábián, László

AU - Sipos, M.

AU - Keglevich, G.

PY - 2007

Y1 - 2007

N2 - Single crystal X-ray structure analysis of 3-diphenylphosphinoxido-1- phenyl-4-chloro-1,2,3,6-tetrahydrophosphinine oxide (1)·H2O provided experimental proof for a transannular PO⋯HC type interaction. The embedded water molecule bridges two PO groups of the P-heterocycle via intra-associate hydrogen bonds. Theoretical calculations showed that the conformation of the hetero-ring alters only slightly due to the presence of the water molecule. Thus 1 behaves as a preorganized host molecule for water, presenting a minimum ring-size molecular environment for water binding.

AB - Single crystal X-ray structure analysis of 3-diphenylphosphinoxido-1- phenyl-4-chloro-1,2,3,6-tetrahydrophosphinine oxide (1)·H2O provided experimental proof for a transannular PO⋯HC type interaction. The embedded water molecule bridges two PO groups of the P-heterocycle via intra-associate hydrogen bonds. Theoretical calculations showed that the conformation of the hetero-ring alters only slightly due to the presence of the water molecule. Thus 1 behaves as a preorganized host molecule for water, presenting a minimum ring-size molecular environment for water binding.

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