Consequently, the newly formulated quantum theory could satisfactorily explain the stability of the covalent bond between two neutral atoms. The milestone in the computational methods for the hydrogen molecule is the work of James and Coolidge from 19332 who employed the wave function expansion in ...
For the structures possessing two hydrogen-bonds, the X–H···Y bond angles are between 119° and 166°. These values are within the X–H···Y bond angles range that is characteristic of hydrogen-bond complexes, thus indicating the formation of hydrogen-bond interactions in these ...
molecules residing in the nanocages of a paddlewheel metal-organic framework, providing in situ and ex situ synchrotron single-crystal X-ray diffraction and Raman spectroscopy studies. The crystalline H-bond is demonstrated by proving the vibrational chain connectivity arising between hydrogen bond and ...
4.2. Natural bond orbital analysis NBO analysis is proved to be an efficient method to elucidate the most possible natural Lewis structure picture of orbitals. MCMH has been subjected to NBO analysis to elucidate the intra and intermolecular interactions between the filled and vacant orbital, which...
Which molecule or molecules can form hydrogen bonds with water? Select all that apply. a. CH_3CH_2OH b. CH_3(CH_2)_3COOH c. CH_3CH_2CHO d. C_3H_6 Hydrogen bond: The hydrogen bond is a type of electrostatic force ...
The molecules in the two forms differ from each other in some torsion angles and the orientation of the diaminobutane bridge, although the differences between the similar bond lengths are not significant for the two polymorphs. The geometry optimizations at the B3LYP/6-31+G* level for isolated ...
What is the maximum number of water molecules one asparagine molecule at a pH of 7 could bind with? What is the maximum number of ethylenediamine molecules that will bond to a Cu^{2+} ion? Find the hydrogen-bonding force between molecules of N-chloromthyl...
H···O hydrogen bonds in the DNA i‐motif via the equilibrium between alternative intercalation topologies The existence of CH···O hydrogen bonds in organic and biological molecules is suggested by the observation in crystal structures of short hydrogen-to-ox... J Leroy,K Snoussi,M Guér...
Due to the larger diameter of nBu3N compared to Et3N, the corresponding iminium cation can ‘shield’ larger areas of carbon nitride from the interaction with electron donor molecules. Given the graphitic-like structure of carbon nitrides with the spacing between the layers of ~0.33 nm, ...
The volume of BDPYDS is 80 Å3 greater than that of BPDS, an amount similar to the volume of the ethanol molecule in 7a (50 Å3), which explains the absence of solvent inclusion. Despite the loss of one N–H…S–O hydrogen bond owing to a competing N–H…O = C(...