Polarization effects in small rings containing sulfur. A theoretical study of the structure of thiete
作者： JLG De Paz , M Yáñez , None
DOI: 10.1016/0166-1280(86)80023-9
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摘要: Abstract The structure of thiete has been optimized at several levels accuracy within the framework ab-initio SCF calculations. results obtained show that is a nonpuckered four-membered ring, which in agreement with experimental evidence. STO-3G and STO-3G* basis sets are neither adequate nor well balanced enough to describe this kind molecule. Polarization functions must be added reasonably sized sp bases order avoid non-physical incorrect descriptions polarity As for other non-cyclic systems containing second-row atoms, 3-21G 4-31G split-valence lead remarkably similar geometries, however an description geometry requires inclusion polarization set. valence-shell sulfur crucial more important than regions ring. This can attained by supplementing set d or BFs. Similarly, as found small cycles, ring (RFs) constitute good cheap alternative usual
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