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Volumn , Issue 1, 2001, Pages 43-50

Theoretical investigation on the conformational preferences of sulfinimines

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; POTENTIAL ENERGY; QUANTUM THEORY; STEREOCHEMISTRY;

EID: 0035763170     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (4)

References (69)
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    • -1 at HF/6-31 + G* and MP2/6-31 + G*//HF/6-31 + G* levels respectively.
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    • note
    • Using complete optimizations at MP2/6-31 +G* level, 1r3 and 1tsr3 could not be located on the PE surface. All attempts to locate these structures using the Eigenvalue Following (EF) procedures also failed to find them. Finally as shown in Fig. 2, partial optimization with constrained CNSO dihedral angles also failed to show any minimum corresponding to 1r3.
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    • The calculations at HF/6-31 +G*, B3LYP/6-31 + G* and MP2/6-31 + G* levels did not lead to any such stationary point. This may be a limitation of the optimization procedure. The important geometric parameters of 1tsi obtained at the HF/6-31G* level are C-N 1.232, N-S 1.607, S-O 1.458 Å, N-S-O 114.7°, C-N-S 180.05°, C-N-S-O 138.0° and C-N-S-H 246.9°. Normal mode analysis of the negative frequency of 1tsi (at HF/6-31G* level) and 2tsi (at HF/ 6-31G*level) showed vibration corresponding to N-inversion and C=N rotation.
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    • note
    • The structural features of 2tsi do appear to connect 2E and 2Z. We have tried to locate other possible structures of 2tsi. All other apparently possible structures converged to 2tsi on complete optimization.


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