Molecular mechanics calculations (MM3) on aliphatic amines

Schmitz, Lawrence R.; Allinger, Norman L.

doi:10.1021/ja00179a013

Cited by 96 publications

(38 citation statements)

References 6 publications

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“…Popular force fields, such as MM3 [3][4][5][6][7][8][9][10][11][12][13], AMBER [14][15], and CHARMM [16], have been designed mainly to study biologically interesting molecules. The COMPASS force field, on the other hand, has been specifically designed for material science applications.…”

Section: Introductionmentioning

confidence: 99%

Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

Bunte¹,

Sun²

2000

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To investigate the mechanical and other condensed phase properties of energetic materials using atomistic simulation techniques, the COMPASS force field has been expanded to include high-energy nitro functional groups. This report presents the parameterization and validation of COMPASS for nitrate esters (-ON0 2 ). The functional forms of this force field are of the consistent force field type. The parameters were derived with an emphasis on the nonbonded parameters, which include a Lennard-Jones 9-6 function for the van der Waals (vdW) term and a Coulombic term for an electrostatic interaction. To validate the force field, molecular mechanics calculations and molecular dynamics simulations have been made on a variety of molecules containing the nitrate ester functionality. Using this force field, excellent agreement has been obtained between the calculated and experimental values for molecular structures, vibrational frequencies, liquid densities, heats of vaporization, crystal structure, mechanical properties and lattice energy.n Acknowledgments

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Section: Introductionmentioning

confidence: 99%

Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

Bunte¹,

Sun²

2000

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“…The experimental data available for the piperidine rings have been used for the parametrization of the amines in the molecular mechanics programs MM2 25 and MM3. 26 During the last years some theoretical research has been carried out on piperidine and N-methylpiperidine to complement studies on other series of molecules. 27 ᎐ 31 This research reproduces the experimental preferences of the equatorial conformers, apart from revealing geometrical variations in the C-H and C-C bonds as a consequence of the delocalization of the nitrogen lone pair.…”

Section: Introduction Iperidine Rings and Their Derivatives Formmentioning

confidence: 99%

Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines

Carballeira

Pérez‐Juste

1998

J. Comput. Chem.

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“…The MM3 force field [8][9][10] has significantly advanced the accuracy of these calculations. MM3 can accurately handle many different functional groups, including alcohols and ethers, 11 amines, 12 aldehydes and ketones, 13 carboxylic acids and esters, 14 sulfides 15 and sulfones 16 phosphines. 17 Force field parameters for alkylboronic acids have been developed for a generic force field 18 in which reproducing the geometry was the main goal.…”

Section: Introductionmentioning

confidence: 99%

Ab initio and molecular mechanics (MM3) calculations on alkyl- and arylboronic acids

Chen

Liang

Whitmire

et al. 1998

J. Phys. Org. Chem.

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The boronic acid functional group has been incorporated into various biologically important compounds. In order to study this class of compounds better with molecular mechanics, five alkyl-and arylboronic acids were calculated using ab initio methods (Spartan) at the RHF/6-31G * level. MM3 force field parameters were developed based on the theoretically calculated geometries, vibrational spectra, and torsional profiles.

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Molecular mechanics calculations (MM3) on aliphatic amines

Cited by 96 publications

References 6 publications

Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines

Ab initio and molecular mechanics (MM3) calculations on alkyl- and arylboronic acids

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