F. Blockhuys, S. L. Hinchley, H. Robertson
Nov 1, 2001
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0
Influential Citations
3
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Journal
Journal of The Chemical Society-perkin Transactions 1
Abstract
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.