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

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

    Research output: Contribution to journalArticlepeer-review

    18 Citations (Scopus)

    Abstract

    Density functional theory (DFT) at B3LYP/6-31++G** level has been applied to study structural, electronic and bonding characteristics of some 2-oxo-1,2,3,4-tetrahydropyrimidin-5-carboxamides (THPMs) and their oxidized forms 2-oxo-1,2-dihydropyrimidin-5-carboxamides (DHPMs). Results of this study show that for these THPMs, the six-member ring adopts a boat conformation with a pseudo-axial orientation of the C4- substituent. Experimental and theoretical 1H NMR data obtained for THPMs and their corresponding oxidized forms (DHPMs) are correlated. Thermochemical analysis on THPMs and their corresponding oxidation products show that the oxidation reaction of THPMs to DHPMs is endothermic.

    Original languageEnglish
    Pages (from-to)91-98
    Number of pages8
    JournalJournal of Molecular Structure
    Volume998
    Issue number1-3
    DOIs
    Publication statusPublished - Jul 13 2011

    Keywords

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

    ASJC Scopus subject areas

    • Analytical Chemistry
    • Spectroscopy
    • Organic Chemistry
    • Inorganic Chemistry

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