Combined matrix-isolation FT-IR and ab initio 6-31++G** study of H-bonded complexes between water and molecules modelling cytosine or isocytosine

Johan Smets, Ludwik Adamowicz, Guido Maes

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33 Citations (Scopus)

Abstract

A step-by-step experimental and ab initio SCF/6-31++G** procedure is described for the interpretation of the matrix FT-IR spectra of H-bonded complexes of cytosine or isocytosine with water. The method involves a detailed study of several compounds, each modelling one or a few cytosine sites and/or tautomers in order of increasing complexity. Results are presented for tautomerization processes in 2-OH-pyridine, 4-OH-pyrimidine and isocytosine, and for H-bonded complexes of water with pyrimidine, 4-OH-pyridine and 4-NH2-pyridine. The whole series of obtained results has allowed the setting up of a large-scale vibration correlation diagram for water complexed with N- and O-bases. It also allows some new, important conclusions to be drawn about the major problem of scaling ab initio predicted frequencies for anharmonic proton-donor vibrational modes.

Original languageEnglish (US)
Pages (from-to)113-130
Number of pages18
JournalJournal of Molecular Structure
Volume322
Issue numberC
DOIs
StatePublished - Jun 16 1994

Fingerprint

Cytosine
Pyridine
isolation
pyridines
pyrimidines
Hydrogen
Molecules
Water
matrices
water
molecules
tautomers
Vibration
self consistent fields
Protons
vibration mode
diagrams
scaling
vibration
protons

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Combined matrix-isolation FT-IR and ab initio 6-31++G** study of H-bonded complexes between water and molecules modelling cytosine or isocytosine",
abstract = "A step-by-step experimental and ab initio SCF/6-31++G** procedure is described for the interpretation of the matrix FT-IR spectra of H-bonded complexes of cytosine or isocytosine with water. The method involves a detailed study of several compounds, each modelling one or a few cytosine sites and/or tautomers in order of increasing complexity. Results are presented for tautomerization processes in 2-OH-pyridine, 4-OH-pyrimidine and isocytosine, and for H-bonded complexes of water with pyrimidine, 4-OH-pyridine and 4-NH2-pyridine. The whole series of obtained results has allowed the setting up of a large-scale vibration correlation diagram for water complexed with N- and O-bases. It also allows some new, important conclusions to be drawn about the major problem of scaling ab initio predicted frequencies for anharmonic proton-donor vibrational modes.",
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AU - Adamowicz, Ludwik

AU - Maes, Guido

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N2 - A step-by-step experimental and ab initio SCF/6-31++G** procedure is described for the interpretation of the matrix FT-IR spectra of H-bonded complexes of cytosine or isocytosine with water. The method involves a detailed study of several compounds, each modelling one or a few cytosine sites and/or tautomers in order of increasing complexity. Results are presented for tautomerization processes in 2-OH-pyridine, 4-OH-pyrimidine and isocytosine, and for H-bonded complexes of water with pyrimidine, 4-OH-pyridine and 4-NH2-pyridine. The whole series of obtained results has allowed the setting up of a large-scale vibration correlation diagram for water complexed with N- and O-bases. It also allows some new, important conclusions to be drawn about the major problem of scaling ab initio predicted frequencies for anharmonic proton-donor vibrational modes.

AB - A step-by-step experimental and ab initio SCF/6-31++G** procedure is described for the interpretation of the matrix FT-IR spectra of H-bonded complexes of cytosine or isocytosine with water. The method involves a detailed study of several compounds, each modelling one or a few cytosine sites and/or tautomers in order of increasing complexity. Results are presented for tautomerization processes in 2-OH-pyridine, 4-OH-pyrimidine and isocytosine, and for H-bonded complexes of water with pyrimidine, 4-OH-pyridine and 4-NH2-pyridine. The whole series of obtained results has allowed the setting up of a large-scale vibration correlation diagram for water complexed with N- and O-bases. It also allows some new, important conclusions to be drawn about the major problem of scaling ab initio predicted frequencies for anharmonic proton-donor vibrational modes.

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