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Structure Studies on 6a‐Thiathiophthenes and Related Compounds
Author(s) -
Hordvik Asbjørn,
Saethre Leif J.
Publication year - 1972
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.197200030
Subject(s) - chemistry , cndo/2 , intermolecular force , substituent , crystallography , sequence (biology) , image (mathematics) , atom (system on chip) , stereochemistry , bond length , computational chemistry , molecule , crystal structure , organic chemistry , biochemistry , artificial intelligence , computer science , embedded system
The results from structure studies on 6a‐thiathiophthenes show that different substituent groups perturb the bonding in the three‐sulphur sequence to different degrees. Both equal and unequal SS bonds occur in symmetrically as well as in unsymmetrically substituted derivatives. The specific effect of methyl and phenyl substituents on the sulphur‐sulphur bonding may be described by the results from CNDO/2 calculations on mono‐methyl and mono‐phenyl substituted 6a‐thiathiophthenes. Molecular packing and intermolecular close contacts also seem to affect the SS bonding. The structures of equally substituted 6a‐thiathiophthene analogues withandshow, when compared with the equivalent 6a‐thiathiophthene, thatandcause a pronounced change in the SS bonding, while the perturbation caused byis negligible. In symmetrical 6a‐thiathiophthene analogues withand, the average bond length in the linear three‐atom sequence is 9 – 12% longer than the respective single bond.