Theoretical evaluations of the intermolecular interaction energy of a crystal: application to the analysis of crystal geometry

Caillet, J.; Claverie, P.

doi:10.1107/s0567739475001015

Cited by 158 publications

(81 citation statements)

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“…A detailed description of our own method may be found in Caillet & Claverie (1975); thus we only recall here the main practical features in §2(a)-(d), and describe in §2(e) the modification applied for very short interatomic distances which was not described in Caillet & Claverie (1974, 1975.…”

Section: Methodsmentioning

confidence: 99%

“…The mean polarizability of an atom is obtained by sharing the mean polarizability of the bond ij between the atoms i and j, according to the weights attributed to the atoms; these weights are obtained from the number of electrons involved in the bonds and the number of electrons on the atoms (lone pairs) (Caillet & Claverie, 1975). This mode of calculating the polarization energy enables us to use the atom-atom distances already calculated for the electrostatic energy and thus to reduce the computation time.…”

Section: (B ) Polarization Energymentioning

confidence: 99%

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On the conformational varieties of adrenaline: the free molecule and the molecule in the crystal

Caillet¹,

Claverie²,

Pullman³

1976

Acta Crystallogr Sect B

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Refined quantum-mechanical computations invariably predict that the preferred conformers of free androgenic phenethylamines or hallucinogenic indolalkylamines should correspond to values of the torsion angles rt---+ 90 ° and rz close to + 60 or 180 °. X-ray crystallographic studies indicate that most such compounds exist in these conformations (in particular with rl ~ 90, r2-~ 180 °) in the crystals. In some cases, however, the crystalline conformer corresponds to rl -~ 0, r2-~ 180 °, an arrangement which does not even correspond to a local energy minimum on the conformational energy map for the free molecule. Such is, for example, the case for adrenaline in adrenaline hydrogen tartrate. Computations carried out for the lattice energy of this crystal and of the hypothetical crystals constructed with the usual conformers, by a procedure which uses intermolecular potential functions, show that the lattice energy of the 'experimental' crystal largely compensates for the loss in conformational energy of the constituent unit and represents a more stable arrangement than those obtained with conformers associated with rl-+ 90 °.

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Section: Methodsmentioning

confidence: 99%

Section: (B ) Polarization Energymentioning

confidence: 99%

On the conformational varieties of adrenaline: the free molecule and the molecule in the crystal

Caillet¹,

Claverie²,

Pullman³

1976

Acta Crystallogr Sect B

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“…Pure hydrocarbon system such as p-xylene or toluene have been successfully described by using parameter sets provided by Williams. 6 Other authors, e.g., Claverie, 7 Kitaigorodskii, 8 or Spackman, 21 provide parameter sets as well, but the parameters given by these authors are only applicable for pure hydrocarbon systems, and either do not include parameters for the halogenides at all or only a subset of the halides under consideration.…”

Section: Van Der Waals Interactionsmentioning

confidence: 99%

The lattice and rotational dynamics of the methyl halides described by pair potentials based on universal force fields

Kirstein

Prager

2004

The Journal of Chemical Physics

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A systematical computational study of the lattice and rotational dynamics of the methyl halides, which belong to the most simple organic molecules containing CH 3 groups, was done. Because of their simplicity there might be a chance to understand and model the dynamics of these systems by combining nonbonded pair interactions and crystallographic information. Based on the experimentally determined crystal structure, which was not relaxed during the calculations, interactions were modeled using the transferable parameters of the universal force fields. The lattice dynamical calculation can reproduce with reasonable accuracy the low-energy regime of the lattice excitations as well as the single-particle rotational potential of the CH 3 group of the respective halide.

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“…The use of this simplification, instead of a quantum mechanical procedure, makes it practicable to examine large molecular interactions. The method of Caillet & Claverie (1975) for calculating intermolecular energies has been strikingly successful in predicting molecular orientation in the crystal cell. However, there are a number of assumptions implicit in the approximation.…”

Section: Drug Orientation and Receptorfield Linesmentioning

confidence: 99%

“…The computational method was adopted from Caillet & Claverie (1975) where the interaction energy is considered as four contributions, namely, electrostatic, polarization, dispersion and repulsion energy terms. Dielectric modifications of the electrostatic term were examined under three conditions as before (Dean 1981); (a) the in vacuo state where the dielectric is homogeneous and has a value of 1; (b) an homogeneous state with a dielectric constant equal to that of bulk solvent; (c) the case of dielectric inhomogeneity where the dielectric is a vector and dependent on interatomic separation as described in the previous paper; data for the dielectric values were taken from Conway, Bockris & Ammar (1951).…”

Section: Calculation Of the Intermolecular Interaction Energymentioning

confidence: 99%

Drug‐receptor Recognition: Molecular Orientation and Dielectric Effects

Dean

1981

British J Pharmacology

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1 The orientation of ethidium and its carboxyphenyl derivative was computed at various positions around one turn of the B-DNA helical receptor. 2 Dielectric effects of solvent were included using values for the bulk constant and a dielectric vector to simulate dielectric inhomogeneities. 3 From the electrostatic energy values for the orientations, the corresponding Boltzmann distributions were obtained to assess the orientation restriction to the drug imposed by the receptor. 4 A correlation was observed between the direction of the drug molecular dipole and the local line of force generated by the receptor vector field. 5 These findings are discussed with respect to the phenomenon of drug-receptor recognition.

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Theoretical evaluations of the intermolecular interaction energy of a crystal: application to the analysis of crystal geometry

Cited by 158 publications

References 0 publications

On the conformational varieties of adrenaline: the free molecule and the molecule in the crystal

On the conformational varieties of adrenaline: the free molecule and the molecule in the crystal

The lattice and rotational dynamics of the methyl halides described by pair potentials based on universal force fields

Drug‐receptor Recognition: Molecular Orientation and Dielectric Effects

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