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Volumn 130, Issue 4-6, 2011, Pages 919-938

Conformational study of the structure of free 12-thiacrown-4 and some of its cation metal complexes

Author keywords

12 thiacrown 4; Conformational analysis; Crown ethers; DFT functionals; Metal complexes

Indexed keywords


EID: 81855183211     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-1043-4     Document Type: Article
Times cited : (12)

References (95)
  • 10
    • 81855207801 scopus 로고    scopus 로고
    • CAChe, Version 5. 04, Fujitsu Limited
    • CAChe, Version 5. 04, Fujitsu Limited (2003).
    • (2003)
  • 28
    • 0033605006 scopus 로고    scopus 로고
    • (Theochem)
    • Maung N (1999) J Mol Struct (Theochem) 460: 159.
    • (1999) J Mol Struct , vol.460 , pp. 159
    • Maung, N.1
  • 82
    • 81855207796 scopus 로고    scopus 로고
    • 20 must be a typing error. We calculated optimized geometry at the HF/6-31+G* level and the obtained SCCS dihedral angle was 172.3°. In addition, the experimental value of the SCCS dihedral angle reported in Ref. 18 is 173. 4° and in Ref. 19 is 173. 6°, Table 2
    • The experimental value of the SCCS dihedral angle of 186.6° and the calculated SCCS dihedral angle at the HF/6-31+G level of 187.7° reported in Ref. 20 must be a typing error. We calculated optimized geometry at the HF/6-31+G* level and the obtained SCCS dihedral angle was 172.3°. In addition, the experimental value of the SCCS dihedral angle reported in Ref. 18 is 173. 4° and in Ref. 19 is 173. 6°, Table 2.
    • The experimental value of the SCCS dihedral angle of 186.6° and the calculated SCCS dihedral angle at the HF/6-31+G level of 187.7° reported in Ref
  • 92


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.