Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffractionElectronic supplementary information (ESI) available: further experimental data. See http://www.rsc.org/suppdata/p2/b1/b102475m

Autor:	Sarah L. Hinchley, Xavier L. M. Despinoy, Alexander J. Blake, David W. H. Rankin, Frank Blockhuys, Steven G. Harris, Heather E. Robertson, Hamish McNab
Rok vydání:	2001
Předmět:	Diffraction Crystal chemistry.chemical_compound Crystallography chemistry Electron diffraction Ab initio quantum chemistry methods Phase (matter) X-ray crystallography Molecule Derivative (chemistry)
Zdroj:	Journal of the Chemical Society, Perkin Transactions 2. :2195-2201
ISSN:	1364-5471 1472-779X
DOI:	10.1039/b102475m
Popis:	The molecular structures of pyrrolizin-3-one 1 and 1,2-dihydropyrrolizin-3-one 2 have been investigated in the gas phase by ab initio calculations (both compounds) and electron diffraction using the SARACEN method of structural analysis (parent compound only), and in the solid phase at 150 K by low-temperature X-ray diffraction. Important structural parameters (rh1 structure) for a free molecule of 1 are: r(C–O) 1.215(4) and r[N–C(CO)] 1.437(4) A. For 2 these (re structure) are: r(C–O) 1.2095 and r[N–C(CO)] 1.4068 A. The corresponding values in the crystal for 1 are r(C–O) 1.207(2) and r[N–C(CO)] 1.408(2) A, and for 2r(C–O) 1.216(2) and r[N–C(CO)] 1.392(2) A.
Databáze:	OpenAIRE
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