Microwave and Infrared Spectra,ab InitioCalculation, and Two-Dimensional Model of Amino Group Inversion and Ring Puckering in 2,5-Dihydropyrrole

The ultraviolet photodissociation of axial and equatorial conformers of 3-pyrroline

“…Dommen et al 7 suggested ⌬E EQ-AX by a many-parameter fit which required some quantities from ab initio calculations ͑which, similar to our own MP2 calculations, predicted a larger value for ⌬E EQ-AX ͒. Dommen et al 7 suggested ⌬E EQ-AX by a many-parameter fit which required some quantities from ab initio calculations ͑which, similar to our own MP2 calculations, predicted a larger value for ⌬E EQ-AX ͒.…”

Internal dynamics in azetidine: A microwave and ab initio study

“…In order to test if the simple model used here to investigate the C 2v barrier of azetidine leads to reasonable results we have applied it to the related molecule 2,5-dihydropyrrole. 39 The barriers of 1560 and 1590 cm Ϫ1 obtained for the vϭ0 ring-puckering state of the parent and ND species, respectively, are close to that found by Dommen et al 39 of 1450 cm Ϫ1 from a twodimensional treatment. This result gives us some confidence to conclude that the values 1900 and 2600 cm Ϫ1 may be reasonable quotes for the C 2v conformation barrier of azetidine.…”

A novel cyano-bridged heteronuclear complex exhibiting C–H···Ni close interaction: [Cd(C4H7N)2Ni(μ-CN)4]n

“…1a and b, respectively. Up to now, there has been no extensive vibrational study of pyr, although the microwave and infrared spectra on pyr and its N-deuterated species have been reported [22]. Therefore the spectral features due to the pyr in 1 were evaluated through the measured infrared frequencies of the free molecule.…”

“…Assignment [22] pyr 1 lengths and angles are given in Table 4. Single X-ray crystal analysis reveals that the complex 1 crystallizes in the orthorhombic space group Pmna, which is a two-dimensional coordination polymer.…”