A solid state study of the configuration and conformation of O=S=N-R (R = C6H5 and C6H3(CH3-CH2)2 -2,6)

ROSANA M. ROMANO; CARLOS O. DELLA VÉDOVA; ROLAND BOESE

JOURNAL OF MOLECULAR STRUCTURE

Año: 1999 vol. 475 p. 1 - 4

0022-2860

The X-ray crystal structures for N-sulfinyl-benzenamine (OySyN–C6H5) and N-sulfinyl-2,6-diethyl benzenamine (OySyN–C6H3(CH3–CH2)2-2,6) are reported. For OySyN–C6H5 a planar structure with syn configuration of the OySyN–R group was determined. For OySyN–C6H3(CH3–CH2)2-2,6 this configuration was maintained, however, the spacial requirements of the substituents in the ortho position affect the planarity of the molecule. The OySyN group is rotated by 55.38 from the planar structure. Ab initio calculations predict the most stable structures for both compounds.ySyN–C6H5) and N-sulfinyl-2,6-diethyl benzenamine (OySyN–C6H3(CH3–CH2)2-2,6) are reported. For OySyN–C6H5 a planar structure with syn configuration of the OySyN–R group was determined. For OySyN–C6H3(CH3–CH2)2-2,6 this configuration was maintained, however, the spacial requirements of the substituents in the ortho position affect the planarity of the molecule. The OySyN group is rotated by 55.38 from the planar structure. Ab initio calculations predict the most stable structures for both compounds.ySyN–C6H3(CH3–CH2)2-2,6) are reported. For OySyN–C6H5 a planar structure with syn configuration of the OySyN–R group was determined. For OySyN–C6H3(CH3–CH2)2-2,6 this configuration was maintained, however, the spacial requirements of the substituents in the ortho position affect the planarity of the molecule. The OySyN group is rotated by 55.38 from the planar structure. Ab initio calculations predict the most stable structures for both compounds.ySyN–R group was determined. For OySyN–C6H3(CH3–CH2)2-2,6 this configuration was maintained, however, the spacial requirements of the substituents in the ortho position affect the planarity of the molecule. The OySyN group is rotated by 55.38 from the planar structure. Ab initio calculations predict the most stable structures for both compounds.ortho position affect the planarity of the molecule. The OySyN group is rotated by 55.38 from the planar structure. Ab initio calculations predict the most stable structures for both compounds.8 from the planar structure. Ab initio calculations predict the most stable structures for both compounds.