Calculation of the average properties of atoms in molecules

Biegler-König, Friedrich; Nguyen‐Dang, T. T.; Tal, Yoram; Bader, R. F. W.; Duke, A. J.

doi:10.1088/0022-3700/14/16/004

Cited by 137 publications

(117 citation statements)

References 9 publications

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“…The total density of states (TDOS) were calculated with k-points meshes of twice the division number than stated above. Bader charge transfer analysis [45][46][47] was done with the implementation following the theoretical guidelines 48,49 , as described elsewhere [50][51][52][53] . The fast Fourier transform grid for charges was set at 300 × 300 × 300.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Pressure-induced transition in the multiferroicCoCr2O4spinel

et al. 2015

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We have explored the high-pressure structural, vibrational, electronic, and magnetic behavior of the multiferroic CoCr 2 O 4 spinel up to 30 GPa by means of x-ray diffraction, Raman spectroscopy, and density functional theory calculations. Our investigations revealed a reversible tetragonal distortion of the starting cubic structure above 16 GPa. We suggest that the structural modification is mainly driven by magnetic effects induced under pressure. The obtained results are compared with the high-pressure behavior of related spinels.

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Section: Experimental and Computational Detailsmentioning

confidence: 99%

Pressure-induced transition in the multiferroicCoCr2O4spinel

et al. 2015

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“…Table 3 lists the atomic populations, charges, and energies, while Table 4 lists the same properties relative to their values in diborane. These atomic properties are obtained using the programs PROAIM (23) and OMEGA (24). The atomic population of atom R , N(R), is obtained by an integration of p over the basin of the atom.…”

Section: Classification Of Atomic Interactionsmentioning

confidence: 99%

Properties of atoms in molecules: structures and reactivities of boranes and carboranes

Bader¹,

Legare²

1992

Can. J. Chem.

105

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This pelper-is deciicated to Professor Sigeru Hl~zir~ugn or1 the occasiotz of his 65th birthday R. F. W. BADER and D. A. LECARE. Can. J . Cheni. 70, 657 (1992). The energies, geometries, and charge distributions of the closo-, tlido-. and arachrro-boranes and closo-carboranes are determined in SCF calculations using a contracted (9s,5/2) basis set of Huzinaga, supplemented with polarization functions. Good agreement is obtained between the experimental and calculated geometries. Molecular structures are assigned on the basis of the bond paths defined by the topology of the charge density using the theory of atoms in molecules. This theory is used to characterize the atomic interactions and to account for the stabilities of these electron-deficient systems. It is shown that their stability is a consequence of the delocalization of charge over the surfaces of the three-and four-membered rings of atoms that result from the formation of bonds of reduced order, a delocalization that is itself essential to the fonnation of the ring bonds. The Laplacian of the charge density is used to predict the sites of nucleophilic and electrophilic attack in these molecules, predictions that are in agreement with known experimental findings.

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“…[35][36][37] In this way, a bond line is found for each H-bond-type interaction, with the electron density at the corresponding bond critical point being much larger for the O-H‚ ‚ ‚O interactions in pyridine-2,3-and pyridine-3,4-dicarboxylic acids (0.0616 and 0.0547 au, respectively) as compared with the corresponding values found for the similar O-H‚ ‚ ‚O interactions in ortho-substituted methoxyphenols 34 whose average values amount to a mere 0.0214 au.…”

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confidence: 99%

Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

et al. 2005

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The standard (p°) 0.1 MPa) molar enthalpies of formation for gaseous pyridine-2,5-dicarboxylic acid, pyridine-2,6-dicarboxylic acid, and dimethylpyridine-2,6-dicarboxylate were derived from the standard molar enthalpies of combustion, in oxygen, at T ) 298.15 K, measured by static bomb combustion calorimetry, and the standard molar enthalpies of sublimation, at 298.15 K, measured by Calvet microcalorimetry: pyridine-2,5-dicarboxylic acid, -(580.6 ( 5.0) kJ‚mol -1 ; pyridine-2,6-dicarboxylic acid, -(608.0 ( 6.1) kJ‚mol -1 ; dimethylpyridine-2,6-dicarboxylate, -(562.4 ( 4.2) kJ‚mol -1 . The enthalpy of formation for crystalline pyridine-2,3-dicarboxylic acid was also derived from combustion calorimetry measurements as -(733.1 ( 2.0) kJ‚mol -1 . In addition, theoretical calculations using the density functional theory and the B3LYP/6-311G** hybrid exchange-correlation energy functional have been performed for these molecules in order to obtain the most stable geometries and to access their relative stabilities. The good correlation obtained between experimental and theoretical results allowed the estimation of the enthalpy of sublimation for pyridine-2,3-dicarboxylic acid.

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Calculation of the average properties of atoms in molecules

Cited by 137 publications

References 9 publications

Pressure-induced transition in the multiferroicCoCr2O4spinel

Pressure-induced transition in the multiferroicCoCr2O4spinel

Properties of atoms in molecules: structures and reactivities of boranes and carboranes

Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

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