The hydrogen bond between water and aromatic bases of biological interest: An experimental and theoretical study of the 1 : 1 complex of pyrimidine with water

S Melandri; ME Sanz; W Caminati; PG Favero; Z Kisiel

The hydrogen bond between water and aromatic bases of biological interest: An experimental and theoretical study of the 1 : 1 complex of pyrimidine with water

S Melandri, ME Sanz, W Caminati^*, PG Favero, Z Kisiel

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

93 Citations (Scopus)

Abstract

The supersonic molecular beam (absorption millimeter wave and microwave Fourier transform) spectra of the 1:1 complex between pyrimidine and four isotopomers of water (H2O, HDO, D2O, and (H2O)-O-18) have been assigned. The derived moments of inertia are consistent with a planar (or nearly planar) structure of the adduct in which one hydrogen of the water molecule is bound to the nitrogen of the aromatic ring, and the "free" water hydrogen is entgegen to the ring. Only high level ab initio calculations (6-31G**f-MP2-BSSE) account for the coplanarity of the water with the ring molecule. The hydrogen bond stretching force constant and the dissociation energy have been derived to be k(s) = 13.8 Nm(-1) and Delta E = 21.4 kJ/mol, respectively.

Original language	English
Pages (from-to)	11504-11509
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	120
Issue number	44
Publication status	Published - 11 Nov 1998

Keywords

ROTATIONAL SPECTRUM
MICROWAVE-SPECTRUM
SPECTROSCOPY
BENZENE
DIMER
MOLECULES
PYRIDINE
GEOMETRY
CLUSTERS
TENSOR

Cite this

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title = "The hydrogen bond between water and aromatic bases of biological interest: An experimental and theoretical study of the 1 : 1 complex of pyrimidine with water",

abstract = "The supersonic molecular beam (absorption millimeter wave and microwave Fourier transform) spectra of the 1:1 complex between pyrimidine and four isotopomers of water (H2O, HDO, D2O, and (H2O)-O-18) have been assigned. The derived moments of inertia are consistent with a planar (or nearly planar) structure of the adduct in which one hydrogen of the water molecule is bound to the nitrogen of the aromatic ring, and the {"}free{"} water hydrogen is entgegen to the ring. Only high level ab initio calculations (6-31G**f-MP2-BSSE) account for the coplanarity of the water with the ring molecule. The hydrogen bond stretching force constant and the dissociation energy have been derived to be k(s) = 13.8 Nm(-1) and Delta E = 21.4 kJ/mol, respectively.",

keywords = "ROTATIONAL SPECTRUM, MICROWAVE-SPECTRUM, SPECTROSCOPY, BENZENE, DIMER, MOLECULES, PYRIDINE, GEOMETRY, CLUSTERS, TENSOR",

author = "S Melandri and ME Sanz and W Caminati and PG Favero and Z Kisiel",

year = "1998",

month = nov,

day = "11",

language = "English",

volume = "120",

pages = "11504--11509",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "44",

}

TY - JOUR

T1 - The hydrogen bond between water and aromatic bases of biological interest: An experimental and theoretical study of the 1 : 1 complex of pyrimidine with water

AU - Melandri, S

AU - Sanz, ME

AU - Caminati, W

AU - Favero, PG

AU - Kisiel, Z

PY - 1998/11/11

Y1 - 1998/11/11

N2 - The supersonic molecular beam (absorption millimeter wave and microwave Fourier transform) spectra of the 1:1 complex between pyrimidine and four isotopomers of water (H2O, HDO, D2O, and (H2O)-O-18) have been assigned. The derived moments of inertia are consistent with a planar (or nearly planar) structure of the adduct in which one hydrogen of the water molecule is bound to the nitrogen of the aromatic ring, and the "free" water hydrogen is entgegen to the ring. Only high level ab initio calculations (6-31G**f-MP2-BSSE) account for the coplanarity of the water with the ring molecule. The hydrogen bond stretching force constant and the dissociation energy have been derived to be k(s) = 13.8 Nm(-1) and Delta E = 21.4 kJ/mol, respectively.

AB - The supersonic molecular beam (absorption millimeter wave and microwave Fourier transform) spectra of the 1:1 complex between pyrimidine and four isotopomers of water (H2O, HDO, D2O, and (H2O)-O-18) have been assigned. The derived moments of inertia are consistent with a planar (or nearly planar) structure of the adduct in which one hydrogen of the water molecule is bound to the nitrogen of the aromatic ring, and the "free" water hydrogen is entgegen to the ring. Only high level ab initio calculations (6-31G**f-MP2-BSSE) account for the coplanarity of the water with the ring molecule. The hydrogen bond stretching force constant and the dissociation energy have been derived to be k(s) = 13.8 Nm(-1) and Delta E = 21.4 kJ/mol, respectively.

KW - ROTATIONAL SPECTRUM

KW - MICROWAVE-SPECTRUM

KW - SPECTROSCOPY

KW - BENZENE

KW - DIMER

KW - MOLECULES

KW - PYRIDINE

KW - GEOMETRY

KW - CLUSTERS

KW - TENSOR

M3 - Article

SN - 0002-7863

VL - 120

SP - 11504

EP - 11509

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 44

ER -

The hydrogen bond between water and aromatic bases of biological interest: An experimental and theoretical study of the 1 : 1 complex of pyrimidine with water

Abstract

Keywords

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