Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases

G. Maes, J. Smets, Ludwik Adamowicz, W. McCarthy, M. K. Van Bael, L. Houben, K. Schoone

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.

Original languageEnglish (US)
Pages (from-to)315-322
Number of pages8
JournalJournal of Molecular Structure
Volume410-411
DOIs
StatePublished - 1997

Fingerprint

Nitrogen
nitrogen
frequency shift
Water
pyridines
Imidazoles
water
Pyridines
Pyrimidines
pyrimidines
imidazoles
affinity
Protons
Molecules
protons
molecules
interactions
energy
pyridine

Keywords

  • Ab initio calculations
  • Hydrogen bonding
  • Water complexes

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases. / Maes, G.; Smets, J.; Adamowicz, Ludwik; McCarthy, W.; Van Bael, M. K.; Houben, L.; Schoone, K.

In: Journal of Molecular Structure, Vol. 410-411, 1997, p. 315-322.

Research output: Contribution to journalArticle

Maes, G. ; Smets, J. ; Adamowicz, Ludwik ; McCarthy, W. ; Van Bael, M. K. ; Houben, L. ; Schoone, K. / Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases. In: Journal of Molecular Structure. 1997 ; Vol. 410-411. pp. 315-322.
@article{79bef57a6d3a4d26931e3928ab554953,
title = "Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases",
abstract = "Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.",
keywords = "Ab initio calculations, Hydrogen bonding, Water complexes",
author = "G. Maes and J. Smets and Ludwik Adamowicz and W. McCarthy and {Van Bael}, {M. K.} and L. Houben and K. Schoone",
year = "1997",
doi = "10.1016/S0022-2860(96)09470-7",
language = "English (US)",
volume = "410-411",
pages = "315--322",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

TY - JOUR

T1 - Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases

AU - Maes, G.

AU - Smets, J.

AU - Adamowicz, Ludwik

AU - McCarthy, W.

AU - Van Bael, M. K.

AU - Houben, L.

AU - Schoone, K.

PY - 1997

Y1 - 1997

N2 - Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.

AB - Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.

KW - Ab initio calculations

KW - Hydrogen bonding

KW - Water complexes

UR - http://www.scopus.com/inward/record.url?scp=0030744119&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030744119&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(96)09470-7

DO - 10.1016/S0022-2860(96)09470-7

M3 - Article

AN - SCOPUS:0030744119

VL - 410-411

SP - 315

EP - 322

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

ER -