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- W18887524 abstract "Hydrogen bonds are extremely important in biological systems due to the common occurrence of electronegative atoms in biomolecules such as nucleotide bases and amino acids. Pyrimidine (1,3-diazine) belongs to the diazine family, which also includes pyrazine (1,4-diazine) and pyridazine (1,2-diazine). Cytosine, thymine, and uracil– nucleobase building blocks of DNA and RNA–are pyrimidine derivatives. The pyrimidine core is also found in many natural compounds, such as vitamin B1 (thiamine), riboflavin, folic acid [1], and numerous synthetic compounds such as barbituric acid, and hypnotics, such as barbital [2]. Therefore, this molecule is of interest in different areas of chemistry with a wide range of potential applications in medicine and pharmacology. Pyrimidine and its derivatives are also used for protection of steel against corrosion [3,4]. Better understanding of its chemical properties can significantly help chemists, biologists, and pharmacologists. On the other hand, the proton transfer and tunneling process in chemistry and biochemistry have been subjected to many investigations [5,6]. In this work, the potential function for proton movement in the symmetric pyrimidinepyrimidinium system is investigated. In this cation complex, an intermolecular hydrogen bond exists. Up to now, this system has not been studied theoretically. Although, the vibrational spectra of pyrimidine in different phases and under different conditions have been studied by several authors [718], to the best of our knowledge, there has been no study on the vibrational spectra of the titled complex. The aims of the present paper are to obtain the proton transfer potential and vibrational assignment of this complex using density functional theory (DFT). The results would be compared with the corresponding values for pyridinepyridinium system [19]." @default.
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- W18887524 date "2015-03-12" @default.
- W18887524 modified "2023-09-27" @default.
- W18887524 title "Vibrational assignments and proton tunneling studies of pyrimidine-pyrimidinium complex" @default.
- W18887524 hasPublicationYear "2015" @default.
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