Intermolecular hydrogen bonding of the two independent molecules of N-3,5-dinitrobenzoyl-L-leucine

Gallagher, John F.; Kenny, Peter T.M.; O'Donohoe, Michael

doi:10.1107/s0108768100003487

Cited by 1 publication

(2 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In fact, eight local minima were identified with energies within 20 kJ/mol of the global minimum, and still more are expected based on torsions of the sec-butyl group. Not surprisingly, Gallagher et al 60 identified two different 2b. The converse is also true, and the DNB-leucine local minimum in Figure 2e has a backbone structure that is very close to the global energy structure of DNB-phenylglycine (Figure 2a).…”

Section: Ii1b the Dnb-leucine Modelmentioning

confidence: 98%

“…In fact, eight local minima were identified with energies within 20 kJ/mol of the global minimum, and still more are expected based on torsions of the sec -butyl group. Not surprisingly, Gallagher et al identified two different backbone conformations present in crystals of DNB-leucine. Lipkowitz et al also noted the multitude of minima in their force field (MM2D) study of a DNB-leucine analogue.…”

Section: Theoretical Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Solvation of Phenylglycine- and Leucine-Derived Chiral Stationary Phases: Molecular Dynamics Simulation Study

Nita

Cann

2008

J. Phys. Chem. B

View full text Add to dashboard Cite

A theoretical study of the solvation of ( R)- N-(3,5-dinitrobenzoyl)phenylglycine- and ( R)- N-(3,5-dinitrobenzoyl)leucine-derived chiral stationary phases (CSPs) is presented. Semiflexible models of the chiral selectors are prepared from B3LYP/6-311G** calculations, and these are used in the molecular dynamics simulations of the corresponding interface. The chiral interface is examined for four solvents: 100% hexane, 90:10 hexane:2-propanol, 80:20 hexane:2-propanol, and 100% 2-propanol. Despite the similarities between phenylglycine and leucine, the interfaces are distinct both in terms of the selector orientations at the surface and in the number of hydrogen bonds formed with 2-propanol. We also find that an increase in alcohol concentration alters the preferred orientations of the selectors.

show abstract

Section: Ii1b the Dnb-leucine Modelmentioning

confidence: 98%

“…In fact, eight local minima were identified with energies within 20 kJ/mol of the global minimum, and still more are expected based on torsions of the sec -butyl group. Not surprisingly, Gallagher et al identified two different backbone conformations present in crystals of DNB-leucine. Lipkowitz et al also noted the multitude of minima in their force field (MM2D) study of a DNB-leucine analogue.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Solvation of Phenylglycine- and Leucine-Derived Chiral Stationary Phases: Molecular Dynamics Simulation Study

Nita

Cann

2008

J. Phys. Chem. B

View full text Add to dashboard Cite

show abstract

Intermolecular hydrogen bonding of the two independent molecules of N-3,5-dinitrobenzoyl-L-leucine

Cited by 1 publication

References 1 publication

Solvation of Phenylglycine- and Leucine-Derived Chiral Stationary Phases: Molecular Dynamics Simulation Study

Solvation of Phenylglycine- and Leucine-Derived Chiral Stationary Phases: Molecular Dynamics Simulation Study

Contact Info

Product

Resources

About