Spectra-structure correlations in solid metal saccharinates. II. Ab initio molecular structures and vibrational spectra of N-substituted saccharins at the HF level was written by Naumov, Pance;Jovanovski, Gligor;Ohashi, Yuji. And the article was included in Solid State Sciences in 2002.Recommanded Product: 14070-51-0 This article mentions the following:
Ground-state ab initio mol. geometries and vibrational spectra of 24 N-substituted isolated saccharins with small-size B, Br, C, Cl, F, N, O, P or S-groups and the parent mol. are predicted at RHF/6-31G level to examine the mol. structural changes stemming from N-substitution of saccharin (o-sulfobenzimide). Trends in the mol. geometrical parameters of the sulfimide ring and the carbonyl stretching frequency are discussed in relation to the electronic properties of the substituent and the solid state effects. The results are compared with the crystallog. data for N-substituted saccharins and metal saccharinato salts/complexes retrieved from the Cambridge Structural Database. The ability of several theor. methods to describe the substitution/deprotonation of the conjugated CO-NH-SO2 structure is summarized. Electronic properties of the substituent affect significantly only the immediate C-N and S-N bonds by as much as ±0.014 Å, while other bonds are relatively less influenced ( ± 0.004 Å). Combined with the effects of the crystal packing and thermal vibrations, they impose flexibility on the intramol. lengths up to ±0.02 Å. High correlation (R = 0.966) between the theor. ν(CO) frequencies and C-O distances is predictable for both of these parameters, but is lowered notably in the crystal by both vibrational and solid-state circumstances. From the structural viewpoint, the Nsac-X bonds (X = B, Br, C, Cl, F, N, O, P, S; sac denotes saccharin) behave similarly to the purely covalent Nsac-metal bonds. In the experiment, the researchers used many compounds, for example, 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide (cas: 14070-51-0Recommanded Product: 14070-51-0).
2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide (cas: 14070-51-0) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications. Alkyl chlorides readily react with amines to give substituted amines. Alkyl chlorides are substituted by softer halides such as the iodide in the Finkelstein reaction.Recommanded Product: 14070-51-0
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics