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

Journal Article · Mon Jul 11 00:00:00 EDT 2005 · Journal of Molecular Structure - Theochem

DOI:https://doi.org/10.1016/j.theochem.2005.03.039· OSTI ID:15020621

Bryantsev, Vyacheslav; Hay, Benjamin P

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 different 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 under estimated, but application of a systematic correction yields binding energies that are within ?1 kcal/mol of B3LYP/DZVP2 values.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15020621
• Report Number(s): PNNL-SA-43866; 830403000; TRN: US200521%%54
• Journal Information: Journal of Molecular Structure - Theochem, Vol. 725, Issue 1-3
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DENSITY FUNCTIONAL METHOD
PERFORMANCE
UREA
HYDROGEN COMPLEXES
CHLORIDES
NITRATES
CHLORINE COMPOUNDS
BINDING ENERGY
hydrogen-bonded urea-anion complexes