Article ID Journal Published Year Pages File Type
1409941 Journal of Molecular Structure 2010 7 Pages PDF
Abstract
Structural and conformational properties of 1H-Isoindole-1,3(2H)-dione, 2-[(methoxycarbonyl)thio] (S-phthalimido O-methyl thiocarbonate) are analyzed using a combined approach including X-ray diffraction, vibrational spectra and theoretical calculation methods. The vibrational properties have been studied by infrared and Raman spectroscopies along with quantum chemical calculations (B3LYP and B3PW91 functional in connection with the 6-311++G** and aug-cc-pVDZ basis sets). The crystal structure was determined by X-ray diffraction methods. The substance crystallizes in the monoclinic P21/c space group with a = 6.795(1), b = 5.109(1), c = 30.011(3) Å, β = 90.310(3)° and Z = 4 molecules per unit cell. The conformation adopted by the NSCO group is syn (CO double bond in synperiplanar orientation with respect to the NS single bond). The experimental molecular structure is well reproduced by the MP2/aug-cc-pVDZ method.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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