Unknown

Dataset Information

0

Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study.

ABSTRACT: A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X-CH3 can be weakly directional in the solid state (P ? 1.5) when X = N or O. This is comparable to very weak CH hydrogen bonding interactions and is in line with the weak interaction energies calculated (? -1.5 kcal·mol-1) of typical charge neutral adducts such as [Me3N-CH3···OH2] (2a). The interaction energy is enhanced to ?-5 kcal·mol-1 when X is more electron withdrawing such as in [O2N-CH3··O=Cdme] (20b) and to ?18 kcal·mol-1 in cationic species like [Me3O+-CH3···OH2]+ (8a).

SUBMITTER: Mooibroek TJ 

PROVIDER: S-EPMC6767229 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study.

Mooibroek Tiddo J TJ  

Molecules (Basel, Switzerland) 20190916 18

A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X-CH<sub>3</sub> can be weakly directional in the solid state (<i>P</i> ≤ 1.5) when X = N or O. This is comparable to very weak CH hydrogen bonding interactions and is in line with the weak interaction energies calculated (≤ -1.5 kcal·mol<sup>-1</sup>) of typical charge neutral adducts such as [Me<sub>3</sub>N-CH<sub>3</sub>···OH<sub>2</sub>] (<b>2a</b>).  ...[more]

Similar Datasets

Unknown Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study.
| S-EPMC6100242 | biostudies-literature
Unknown Au<sub>3</sub>-to-Ag<sub>3</sub> coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength.
| S-EPMC8162903 | biostudies-literature
Unknown Mapping intermolecular bonding in C??.
| S-EPMC4141248 | biostudies-literature
Unknown Non-covalent synthesis of supermicelles with complex architectures using spatially confined hydrogen-bonding interactions.
| S-EPMC4569713 | biostudies-literature
Unknown Methyl groups as widespread Lewis bases in noncovalent interactions.
| S-EPMC8376930 | biostudies-literature
Unknown Covalent and Non-covalent Noble Gas Bonding Interactions in XeF n Derivatives (n = 2-6): A Combined Theoretical and ICSD Analysis.
| S-EPMC7218167 | biostudies-literature
Unknown Se⋅⋅⋅O/S and S⋅⋅⋅O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study.
| S-EPMC9298333 | biostudies-literature
Unknown Measurement of residual dipolar couplings in methyl groups via carbon detection.
| S-EPMC7020099 | biostudies-literature
Unknown DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure.
| S-EPMC6452419 | biostudies-literature
Unknown Constructing covalent organic frameworks in water <i>via</i> dynamic covalent bonding.
| S-EPMC5094442 | biostudies-literature