The correlated molecular electrostatic potential and electric field of 2 (1H)-pyrimidone and 2-hydroxypyrimidine

Andrzej Leś, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The molecular electrostatic potential and molecular electric field have been estimated by means of the expectation values of the respective one-electron operators. We used the molecular density matrix that includes the electron correlation effects up to the second-order of the many body perturbation theory. The results show that around the 2(1H)-pyrimidone molecule one may distinguish the electrophilic and nucleophilic regions, the latter characterized by two potential minima of -2.9 V. In the tautomeric form, 2-hydroxypyrimidine, a third potential minimum of -2.1 V appears close to the N1 nitrogen atom. For both molecules strong orientational forces acting on polar solvents are predicted in the vicinity of oxygen (O7) and nitrogen (N3) atoms. The electron correlation effects do not significantly alter the SCF values of the electrostatic potential and electric field at the distances within the van der Waals envelope of the pyrimidine bases. At larger distances, however, the correlation correction is significant, particularly in the direction facing the proton transfer path.

Original languageEnglish (US)
Pages (from-to)409-414
Number of pages6
JournalChemical Physics
Volume153
Issue number3
DOIs
StatePublished - Jun 1 1991

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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