Interaction energies associated with short intermolecular contacts of carbon-hydrogen bonds. 1. Ab initio computational study of C-H.cntdot..cntdot..cntdot.anion interactions, C-H.cntdot..cntdot..cntdot.X-(X- = I3-, IBr2-, ICl2-)

1991 ◽  
Vol 30 (1) ◽  
pp. 54-58 ◽  
Author(s):  
Juan J. Novoa ◽  
Fernando. Mota ◽  
Myung Hwan. Whangbo ◽  
Jack M. Williams
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Computational Study ◽  
Interaction Energies ◽  
Intermolecular Contacts ◽  
Carbon Hydrogen Bonds

Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28044-28055 ◽  
Author(s):  
Sirous Yourdkhani ◽  
Mirosław Jabłoński ◽  
Jorge Echeverría
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Computational Study ◽  
Intermolecular Contacts

We report in this work a combined structural and state-of-the-art computational study of homopolar P–H⋯H–P intermolecular contacts.

scholarly journals 3,3-Bis(2-hydroxyethyl)-1-(4-methylbenzoyl)thiourea: crystal structure, Hirshfeld surface analysis and computational study

2019 ◽  
Vol 75 (10) ◽  
pp. 1472-1478 ◽  
Author(s):  
Sang Loon Tan ◽  
Ainnul Hamidah Syahadah Azizan ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Gas Phase ◽  
Computational Study ◽  
Supramolecular Interactions ◽  
Interaction Energies ◽  
Dft Methods ◽  
Covalent Interaction ◽  
Hirshfeld Surfaces ◽  
First Approximation ◽  
Hydroxyethyl Group

In the title tri-substituted thiourea derivative, C13H18N2O3S, the thione-S and carbonyl-O atoms lie, to a first approximation, to the same side of the molecule [the S—C—N—C torsion angle is −49.3 (2)°]. The CN2S plane is almost planar (r.m.s. deviation = 0.018 Å) with the hydroxyethyl groups lying to either side of this plane. One hydroxyethyl group is orientated towards the thioamide functionality enabling the formation of an intramolecular N—H...O hydrogen bond leading to an S(7) loop. The dihedral angle [72.12 (9)°] between the planes through the CN2S atoms and the 4-tolyl ring indicates the molecule is twisted. The experimental molecular structure is close to the gas-phase, geometry-optimized structure calculated by DFT methods. In the molecular packing, hydroxyl-O—H...O(hydroxyl) and hydroxyl-O—H...S(thione) hydrogen bonds lead to the formation of a supramolecular layer in the ab plane; no directional interactions are found between layers. The influence of the specified supramolecular interactions is apparent in the calculated Hirshfeld surfaces and these are shown to be attractive in non-covalent interaction plots; the interaction energies point to the important stabilization provided by directional O—H...O hydrogen bonds.

scholarly journals Structural and computational analysis of intermolecular interactions in a new 2-thiouracil polymorph

2017 ◽  
Vol 73 (12) ◽  
pp. 1078-1086 ◽  
Author(s):  
Ivana Fabijanić ◽  
Dubravka Matković-Čalogović ◽  
Viktor Pilepić ◽  
Krešimir Sanković
Keyword(s):  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Analysis ◽  
Noncovalent Interaction ◽  
Monoclinic Space Group ◽  
Interaction Energies ◽  
X Ray Diffraction ◽  
Space Group ◽  
Intermolecular Contacts

The crystallization and characterization of a new polymorph of 2-thiouracil by single-crystal X-ray diffraction, Hirshfeld surface analysis and periodic density functional theory (DFT) calculations are described. The previously published polymorph (A) crystallizes in the triclinic space group P\overline{1}, while that described herein (B) crystallizes in the monoclinic space group P21/c. Periodic DFT calculations showed that the energies of polymorphs A and B, compared to the gas-phase geometry, were −108.8 and −29.4 kJ mol−1, respectively. The two polymorphs have different intermolecular contacts that were analyzed and are discussed in detail. Significant differences in the molecular structure were found only in the bond lengths and angles involving heteroatoms that are involved in hydrogen bonds. Decomposition of the Hirshfeld fingerprint plots revealed that O...H and S...H contacts cover over 50% of the noncovalent contacts in both of the polymorphs; however, they are quite different in strength. Hydrogen bonds of the N—H...O and N—H...S types were found in polymorph A, whereas in polymorph B, only those of the N—H...O type are present, resulting in a different packing in the unit cell. QTAIM (quantum theory of atoms in molecules) computational analysis showed that the interaction energies for these weak-to-medium strength hydrogen bonds with a noncovalent or mixed interaction character were estimated to fall within the ranges 5.4–10.2 and 4.9–9.2 kJ mol−1 for polymorphs A and B, respectively. Also, the NCI (noncovalent interaction) plots revealed weak stacking interactions. The interaction energies for these interactions were in the ranges 3.5–4.1 and 3.1–5.5 kJ mol−1 for polymorphs A and B, respectively, as shown by QTAIM analysis.

A DFT and ab Initio Benchmarking Study of Metal−Alkane Interactions and the Activation of Carbon−Hydrogen Bonds

2010 ◽  
Vol 114 (4) ◽  
pp. 1843-1851 ◽  
Author(s):  
Charity Flener-Lovitt ◽  
David E. Woon ◽  
Thom H. Dunning ◽  
Gregory S. Girolami
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Carbon Hydrogen Bonds

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

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