Electrostatic energy in chloride salts of mononitrogen organic bases

Łubkowski, J.; Błażejowski, Jerzy

doi:10.1021/j100159a038

Cited by 19 publications

(8 citation statements)

References 1 publication

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“…The crystal lattices of (1)-(3) are stabilized, similarly to those of other halides of nitrogen organic bases, 18,22 mainly as a result of strong electrostatic interactions between negatively charged halogen anions and positively charged 10methylacridinium cations. In 10-methylacridinium iodide, hydrogen atoms belonging to two different methyl groups and two hydrogen atoms attached to the acridine moiety contact the iodide anion ( Fig.…”

Section: Resultsmentioning

confidence: 96%

“…The electrostatic part of the crystal lattice energy was calculated by assuming a 1+ charge on 10-methylacridinium ([10-MeAcr] + ) or hydrated 10-methylacridinium ([10-MeAcr·H 2 O] + ) cations and a 1charge on halogen anions (X -). 22 The charges on atoms in the cations were derived from Mulliken population analysis (Mul) 23 or by fitting the electrostatic potential around molecules (MEP fit), 24 predicted at the Hartree-Fock (HF) 25 or density functional (DFT) 26 level of theory, to the Coulomb equation (partial charges on selected atoms are shown in Table 2, while those on all the atoms are given in the Accessory Publication). The B3LYP functional 27,28 was applied in the DFT calculations and 6-31G** basis set 29,30 in all the calculations, which were carried out using the GAUSSIAN 94 program package.…”

Section: Lattice Energeticsmentioning

confidence: 99%

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Crystal structure and lattice energetics of 10-methylacridinium halides

Storoniak¹,

Krzymiński²,

Dokurno³

et al. 2000

Aust. J. Chem.

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The crystal structures of 10-methylacridinium chloride monohydrate, bromide monohydrate and iodide were determined by X-ray analysis. The compounds crystallize in the triclinic space group, P¯1, with 2 molecules in the unit cell. The molecular arrangement in the crystals revealed that hydrogen bonds (in hydrates) and van der Waals contacts play a significant part in intermolecular interactions. To discover their nature, contributions to the crystal lattice energy arising from electrostatic (the most important since the compounds form ionic crystals), dispersive and repulsive interactions were calculated. Enthalpies of formation of the salts, their stability and susceptibility to decomposition could be predicted from a combination of crystal lattice energies with values of other thermochemical characteristics obtained theoretically or taken from the literature. The role of water in the stabilization of the crystal lattice of the hydrates is also explained. The information gathered has given an insight into the features and behaviour of compounds which can be regarded as models of a large group of aromatic quaternary nitrogen salts.

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Section: Resultsmentioning

confidence: 96%

Section: Lattice Energeticsmentioning

confidence: 99%

Crystal structure and lattice energetics of 10-methylacridinium halides

Storoniak¹,

Krzymiński²,

Dokurno³

et al. 2000

Aust. J. Chem.

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“…( 1), in the CsCl phase at 0K the lattice constant for bulk ammonium chloride is found to be 3.79 Å with a cohesive energy of -720 kJ mol −1 . These numbers can be compared with the experimental lattice constant (3.868 Å) [20] and the experimental cohesive energy at 298K (-697 kJ mol −1 ). [21] Because clusters have finite vapor pressures in constant temperature simulations, an external constraining potential [22] has been included about the center of mass of each cluster.…”

Section: A Model Potentialmentioning

confidence: 99%

Computational study of the structures and thermodynamic properties of ammonium chloride clusters using a parallel jump-walking approach

Matro

Freeman

Topper

1996

The Journal of Chemical Physics

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The thermodynamic and structural properties of (NH 4 Cl͒ n clusters, n ϭ 3 -10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations are then used to compute the constant-volume heat capacity for each cluster size over a wide temperature range. To carry out these simulations a new parallel algorithm is developed using the parallel virtual machine ͑PVM͒ software package. Features of the cluster potential energy surfaces, such as energy differences among isomers and rotational barriers of the ammonium ions, are found to play important roles in determining the shape of the heat capacity curves.

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“…The method of evaluation of the charge distribution in the cation has only a minor effect on the Coulombic energy. On the other hand, if the influence of the surroundings of the ion upon the charge distribution evaluation is taken into account, the calculated Coulombic energies decrease (Table 3), which is mostly due to the decrease in the overall charge on ionic fragments (Table 1) [23]. It is also very interesting that Coulombic energies obtained with an arbitrarily assumed unit charge on the N atom in the cation correlate surprisingly well with the experimentally found crystal lattice energies.…”

Section: Examples Of Crystal Lattice Energy Calculationsmentioning

confidence: 53%

“…In the solid phase, a given ion is part of the whole lattice. It would therefore be interesting to know how far the inclusion of the surroundings of an ion affects the charge distributions predicted by quantum-chemistry methods [23]. The magnitude of this effect can be evaluated by considering supermolecules formed of a given complex ion and surrounding ionic fragments.…”

Section: Application Of the Ewald Methodsmentioning

confidence: 99%

Lattice energy of organic ionic crystals and its importance in analysis of features, behaviour and reactivity of solid-state systems

Błażejowski

Łubkowski

1992

Journal of Thermal Analysis

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A general approach to the theoretical evaluation of the crystal lattice energy of ionic substances, particularly those composed of monoatomic ions, is outlined in detail. Subsequently, the possibilities of theoretical prediction of the lattice energy of complex organic and inorganic ionic substances are discussed. Lastly, the importance of the lattice energy in examinations of the properties and behaviour of solid-state systems, is treated, together with the prospects of developing a model describing the kinetics of solid-state processes.Keywords: kinetics, lattice energy, solid-state systems General problemsThe crystal lattice energy (Ec) is the most important thermochemical characteristic accounting for the structure, properties and behaviour of solids. It is generally defined as the amount of energy which has to be supplied to transfer the species from the crystal lattice to the gaseous phase, where no interactions occur. This means that the crystal lattice energy reflects the magnitude of cohesive forces keeping the species in the solid phase, or in other words it determines the energy of interaction between the species in the solid phase.In the case of molecular crystals, where the species in the solid and gaseous phases are the same molecules, the lattice energy is simply the sublimation ener- John Wiley & Sons, Limited, ChichesterA k~d~r~ini l~i,'wdA R1Jdnnp~t

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Electrostatic energy in chloride salts of mononitrogen organic bases

Cited by 19 publications

References 1 publication

Crystal structure and lattice energetics of 10-methylacridinium halides

Crystal structure and lattice energetics of 10-methylacridinium halides

Computational study of the structures and thermodynamic properties of ammonium chloride clusters using a parallel jump-walking approach

Lattice energy of organic ionic crystals and its importance in analysis of features, behaviour and reactivity of solid-state systems

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