Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes

Riet Ramaekers; Linda Houben; Ludwik Adamowicz; Guido Maes

doi:10.1016/S0924-2031(03)00061-4

Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes

Riet Ramaekers, Linda Houben, Ludwik Adamowicz, Guido Maes

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

8 Scopus citations

Abstract

The correlations between experimental and DFT(B3LYP)/6-31++G** calculated parameters for a series of closed H-bonded complexes between a water molecule and a purine or pyrimidine base were investigated. Regular relationship was observed between the calculated H-bond distance and the H-bond angle. It was shown that the DFT(B3LYP)/6-31++G** method is a very suitable method to predict trends in the parameters related to H-bonding.

Original language	English (US)
Pages (from-to)	185-197
Number of pages	13
Journal	Vibrational Spectroscopy
Volume	32
Issue number	2
DOIs	https://doi.org/10.1016/S0924-2031(03)00061-4
State	Published - Sep 26 2003

Keywords

Closed H-bonded complexes
DFT(B3LYP)/6-31++G** calculations
Matrix-isolation FT-IR spectroscopy

ASJC Scopus subject areas

Spectroscopy

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10.1016/S0924-2031(03)00061-4

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title = "Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes",

abstract = "The correlations between experimental and DFT(B3LYP)/6-31++G** calculated parameters for a series of closed H-bonded complexes between a water molecule and a purine or pyrimidine base were investigated. Regular relationship was observed between the calculated H-bond distance and the H-bond angle. It was shown that the DFT(B3LYP)/6-31++G** method is a very suitable method to predict trends in the parameters related to H-bonding.",

keywords = "Closed H-bonded complexes, DFT(B3LYP)/6-31++G** calculations, Matrix-isolation FT-IR spectroscopy",

author = "Riet Ramaekers and Linda Houben and Ludwik Adamowicz and Guido Maes",

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T1 - Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes

AU - Ramaekers, Riet

AU - Houben, Linda

AU - Adamowicz, Ludwik

AU - Maes, Guido

PY - 2003/9/26

Y1 - 2003/9/26

N2 - The correlations between experimental and DFT(B3LYP)/6-31++G** calculated parameters for a series of closed H-bonded complexes between a water molecule and a purine or pyrimidine base were investigated. Regular relationship was observed between the calculated H-bond distance and the H-bond angle. It was shown that the DFT(B3LYP)/6-31++G** method is a very suitable method to predict trends in the parameters related to H-bonding.

AB - The correlations between experimental and DFT(B3LYP)/6-31++G** calculated parameters for a series of closed H-bonded complexes between a water molecule and a purine or pyrimidine base were investigated. Regular relationship was observed between the calculated H-bond distance and the H-bond angle. It was shown that the DFT(B3LYP)/6-31++G** method is a very suitable method to predict trends in the parameters related to H-bonding.

KW - Closed H-bonded complexes

KW - DFT(B3LYP)/6-31++G calculations

KW - Matrix-isolation FT-IR spectroscopy

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DO - 10.1016/S0924-2031(03)00061-4

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SN - 0924-2031

VL - 32

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JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

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ER -

Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes

Abstract

Keywords

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