Theoretical study on coordination of methanol clusters to 3-methyl-4-pyrimidone
- Authors
- Muzomwe, Mayaliwa; Muya, Jules Tshishimbi; Chung, Hoeil; Kasende, Okuma Emile
- Issue Date
- Feb-2018
- Publisher
- SPRINGER/PLENUM PUBLISHERS
- Keywords
- 3-Methyl-4-pyrimidone; Methanol; H-bonded complexes
- Citation
- STRUCTURAL CHEMISTRY, v.29, no.1, pp.1 - 8
- Indexed
- SCIE
SCOPUS
- Journal Title
- STRUCTURAL CHEMISTRY
- Volume
- 29
- Number
- 1
- Start Page
- 1
- End Page
- 8
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/150651
- DOI
- 10.1007/s11224-017-0992-1
- ISSN
- 1040-0400
- Abstract
- Density functional theory (DFT), MP2, and couple cluster ab initio methods were employed to investigate the microsolvation of 3-methyl-4-pyrimidone (3M4P) surrounded by methanol (MeOH) molecules. Structures are analyzed based on hydrogen bonds with a focus on relative energies, interaction energies, hydrogen bond cooperativity, hydrogen bonding geometries, and redshifts in the frequencies of O-H and C=O stretching modes. Our results show that there is no preferential orientation of MeOH attacks on the carbonyle site of 3M4P; both trans and cis 3M4P-MeOH complexes have same chance to be observed. cis 3M4P-MeOH and 3M4P-MeOH complex in which MeOH is located on N lie 0.56 and 3.11 kJ/mol at CCSD(T)/6-31+G(d,p) (0.63 and 1.67 kJ/mol at MP2/6-311++G(d,p)) above trans 3M4P-MeOH. MeOH dimers form more stable 3M4P-(MeOH)(2) complexes compare to 3M4P-(MeOH)(2) complexes in which individual MeOH molecules bind to carbonyl and N. Relative energies of 3M4P-(MeOH)(3) computed using various DFT methods point out the complex formed by linear MeOH trimer along methyl group of 3M4P (cis 3M4P-(MeOH)(3)) as lowest. Carbonyl group is predicted as preferential site for hydrogen bond interaction. Besides O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds, 3M4P-(MeOH)(2) and 3M4P-(MeOH)(3) complexes are also stabilized by H-O center dot center dot center dot H-C weak interactions.
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