A theoretical investigation on the isomerism and the NMR properties of thiosemicarbazones

Central European Journal of Chemistry

Volumn 5, Issue 2, 2007, Pages 396-419

  Nuwan De Silva, N W S V ^a   Albu, Titus V ^a  

^a TENNESSEE TECHNOLOGICAL UNIVERSITY   (United States)

Author keywords

Hybrid density functional theory; Isomerism; NMR chemical shifts; Thiosemicarbazones

Indexed keywords

EID: 34247220950     PISSN: 18951066     EISSN: 16443624     Source Type: Journal    
DOI: 10.2478/s11532-007-0012-1     Document Type: Article

References (59)

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59. The Supplementary Material includes geometries in Cartesian coordinates, calculated isotropic magnetic shielding tensors, Mulliken and GAPT atomic charges, energetic parameters, and frequencies for all structures optimized in this work. This material can be obtained from the corresponding author by emailing your request to albu@tntech.edu.