Using the MMFF94 model to predict structures and energies for hydrogen-bonded urea-anion complexes

Vyacheslav S. Bryantsev; Benjamin P. Hay

doi:10.1016/j.theochem.2005.03.039

Using the MMFF94 model to predict structures and energies for hydrogen-bonded urea-anion complexes

Vyacheslav S. Bryantsev, Benjamin P. Hay

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

12 Scopus citations

Abstract

The performance of the MMFF94 model has been compared with density functional theory (B3LYP/DZVP2) in calculation of hydrogen-bonded complexes of urea with three differently shaped Cl^-, NO3-, and ClO4- anions. After modification of selected van der Waals parameters, good agreement between the two methods was obtained for geometric parameters and relative conformational energies. Absolute values of MMFF94 binding energies are underestimated, but application of a systematic correction yields binding energies that are within ±1 kcal/mol of B3LYP/DZVP2 values.

Original language	English
Pages (from-to)	177-182
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	725
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2005.03.039
State	Published - Jul 11 2005
Externally published	Yes

Funding

This work was supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy. The research was performed at Pacific Northwest National Laboratory, managed and operated under DOE contract DE-AC06-76RLO-1830 by Battelle Memorial Institute.

Funders	Funder number
U.S. Department of Energy	DE-AC06-76RLO-1830
Battelle
Basic Energy Sciences
Pacific Northwest National Laboratory
Chemical Sciences, Geosciences, and Biosciences Division

Keywords

Anion
Hydrogen bond complexes
MMFF94 force field
Urea

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10.1016/j.theochem.2005.03.039

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abstract = "The performance of the MMFF94 model has been compared with density functional theory (B3LYP/DZVP2) in calculation of hydrogen-bonded complexes of urea with three differently shaped Cl-, NO3-, and ClO4- anions. After modification of selected van der Waals parameters, good agreement between the two methods was obtained for geometric parameters and relative conformational energies. Absolute values of MMFF94 binding energies are underestimated, but application of a systematic correction yields binding energies that are within ±1 kcal/mol of B3LYP/DZVP2 values.",

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AU - Hay, Benjamin P.

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AB - The performance of the MMFF94 model has been compared with density functional theory (B3LYP/DZVP2) in calculation of hydrogen-bonded complexes of urea with three differently shaped Cl-, NO3-, and ClO4- anions. After modification of selected van der Waals parameters, good agreement between the two methods was obtained for geometric parameters and relative conformational energies. Absolute values of MMFF94 binding energies are underestimated, but application of a systematic correction yields binding energies that are within ±1 kcal/mol of B3LYP/DZVP2 values.

KW - Anion

KW - Hydrogen bond complexes

KW - MMFF94 force field

KW - Urea

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JF - Journal of Molecular Structure: THEOCHEM

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ER -

Using the MMFF94 model to predict structures and energies for hydrogen-bonded urea-anion complexes

Abstract

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Keywords

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