Solid-state and gas-phase structures of two conformers of N-(4-methylphenyl)-N′,N′′-bis(morpholinyl) phosphoric triamide; insights from X-ray crystallography and DFT calculations

Gholivand, K.; Mahzouni, H.R.

doi:10.1107/S0108768111010470

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 2
Model hydrogen-bonded cluster BAB for DFT calculations, in which the target molecule is in the center. A similar model was considered for the cluster ABA, in which conformer B in the center is the target molecule.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 67| Part 3| April 2011| Pages 238-243

doi:10.1107/S0108768111010470

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