DFT study of molecular structure of 2-oxo-1,2,3,4-tetrahydropyrimidin-5- carboxamides and their corresponding oxidized forms 2-oxo-1,2-dihydropyrimidin- 5-carboxamides

Journal of Molecular Structure

Volumn 998, Issue 1-3, 2011, Pages 91-98

  Memarian, Hamid Reza ^a   Sabzyan, Hassan ^a   Soleymani, Mousa ^a   Habibi, Mohammad Hossein ^a   Suzuki, Takayoshi ^b  

^a UNIVERSITY OF ISFAHAN   (Iran)

^b OKAYAMA UNIVERSITY   (Japan)

Author keywords

2 Oxo 1,2,3,4 tetrahydropyrimidin 5 carboxamides; B3LYP 6 31++G**; Conformational analysis; Crystal structure; Tetrahydropyrimidinones; X ray diffraction

Indexed keywords

2-OXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-CARBOXAMIDES; BOAT CONFORMATIONS; BONDING CHARACTERISTICS; CARBOXAMIDES; CONFORMATIONAL ANALYSIS; DFT STUDY; NMR DATA; OXIDATION PRODUCTS; OXIDATION REACTIONS; TETRAHYDROPYRIMIDINONES; THERMOCHEMICAL ANALYSIS;

CONFORMATIONS; DENSITY FUNCTIONAL THEORY; OXIDATION; X RAY DIFFRACTION;

CRYSTAL STRUCTURE;

EID: 79959747134     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.05.017     Document Type: Article

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