Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy

1997 ◽  
Vol 106 (23) ◽  
pp. 9668-9687 ◽  
Author(s):  
Victor F. Lotrich ◽  
Krzysztof Szalewicz
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Intermolecular Interaction Energy ◽  
Three Body

AN AB INITIO STUDY OF INTERMOLECULAR INTERACTION OF HYDROGEN FLUORIDE TETRAMER

2006 ◽  
Vol 05 (02) ◽  
pp. 187-196 ◽  
Author(s):  
JINSHAN LI
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Density Functional ◽  
Ring Structure ◽  
Membered Ring ◽  
Basis Set ◽  
Intermolecular Interaction Energy ◽  
B3lyp Method ◽  
Three Body ◽  
Intermolecular Distances

Possible HF tetramer geometries have been optimized employing the density functional B3LYP method and the aug-cc-pVQZ basis set. Deformation energy has been calculated at the B3LYP/aug-cc-pVQZ level. After the BSSE correction with the CP method, two-body intermolecular interaction energy, three-body nonadditive intermolecular interaction energy, and four-body nonadditive intermolecular interaction energy (Δ E c[4]) have been obtained at the levels of B3LYP/aug-cc–pVQZ, B3LYP/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ, and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ. Calculated results show that the three-body nonadditive intermolecular interaction energy is important for the optimized structures of HF tetramer. At the MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ level, the four-body nonadditive intermolecular interaction strength arrives at -4.5kJ/mol in the optimized eight-membered ring structure, but is extremely weak in other optimized structures. The comparison between MP2 and B3LYP calculated intermolecular interaction energies shows that the B3LYP method is applicable to the calculation of the intermolecular interaction energy of HF tetramer when the basis set reaches aug-cc-pVTZ. ΔEc[4] occupies 8–32% of the total intermolecular interaction energy when the intermolecular distances of the eight-membered ring structure are in the range of 1.06–1.37 Å.

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

2021 ◽  
Vol 154 (13) ◽  
pp. 134106
Author(s):  
Katarzyna Madajczyk ◽  
Piotr S. Żuchowski ◽  
Filip Brzȩk ◽  
Łukasz Rajchel ◽  
Dariusz Kȩdziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Intermolecular Interaction Energy

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former. Corrigendum

2019 ◽  
Vol 75 (12) ◽  
pp. 1952-1952
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camila Capelini ◽  
José Daniel Figueroa Villar ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Intermolecular Interaction Energy ◽  
Acta Cryst ◽  
Energy Calculations

In the paper by Gomes et al. [Acta Cryst. (2019), E75, 1403–1410], there was an error and omission in the author and affiliation list.

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former

2019 ◽  
Vol 75 (10) ◽  
pp. 1403-1410 ◽  
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camiola Capelini ◽  
Vitoria R.F. Câmara ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Three Dimensional ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Hydrogen Atoms ◽  
Intermolecular Interaction Energy ◽  
Energy Calculations ◽  
Dimensional Array

The crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide, C17H12N2O3 (4: R = C6H5), are discussed. The non-hydrogen atoms in compound [4: R = (3,4,5-MeO)3C6H2)] exhibit a distinct curvature, while those in compound, (4: R = C6H5), are essential coplanar. In (4: R = C6H5), C—H...O and π–π intramolecular interactions combine to form a three-dimensional array. A three-dimensional array is also found for the hemi-DMSO solvate of [4: R = (3,4,5-MeO)3C6H2], in which the molecules of coumarin are linked by C—H...O and C—H...π interactions, and form tubes into which the DMSO molecules are cocooned. Hirshfeld surface analyses of both compounds are reported, as are the lattice energy and intermolecular interaction energy calculations of compound (4: R = C6H5).

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