Hybrid density functional theory investigation of a series of alloxan-based thiosemicarbazones and semicarbazones

Central European Journal of Chemistry

Volumn 4, Issue 4, 2006, Pages 646-665

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

^a TENNESSEE TECHNOLOGICAL UNIVERSITY   (United States)

Author keywords

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

Indexed keywords

EID: 33750502644     PISSN: 18951066     EISSN: 16443624     Source Type: Journal    
DOI: 10.2478/s11532-006-0033-1     Document Type: Article

References (39)

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37. IUPAC names: ALL-TSC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-thiosemicarbazone, ALL-MTSC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-(N -methylthiosemicarbazone), ALL-ETSC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-(N -ethylthiosemicarbazone), ALL-BzTSC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-(N -benzylthiosemicarbazone), ALL-PTSC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-(N -phenylthiosemicarbazone), ALL-DMTSC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-(N,N -dimethylthiosemicarbazone), ALL-SC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-semicarbazone, and ALL-PSC = pyrimidine-2,4,5,6(1 H, 3 H) -tetrone 5-(N -phenylsemicarbazone).
38. The Supplementary Information includes geometries in Cartesian coordinates, calculated isotropic magnetic shielding tensors, energies, and frequencies for all stationary points optimized in this work and the Mulliken atomic charges for the minimum structures. This material is available upon request from the corresponding author. E-mail your inquiries to albuτntech.edu.
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