Browsing by Subject "Hydrogen bonding"
Now showing items 1-9 of 9
-
Evaporation of water and urea solution in a magnetic field; the role of nuclear isomers
(2023)Hypothesis Ortho and para water are the two nuclear isomers where the hydrogen protons align to give a total nuclear spin of 1 or 0. The equilibrium ratio of 3:1 is established slowly in freshly evaporated water vapour ... -
Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers
(2013)We investigate theoretically the switching behavior of a dithiolated phenylene-vinylene oligomer sandwiched between Au(111) electrodes using self-interaction corrected density-functional theory combined with the nonequilibrium ... -
An Insight into Non-Covalent Interactions on the Bicyclo[1.1.1]pentane Scaffold
(2021)Bicyclo[1.1.1]pentane (BCP) is studied extensively as a bioisosteric component of drugs. Not found in nature, this molecular unit approximates the distance of a para-disubstituted benzene which is replaced in medicines as ... -
Investigating the Impact of Conformational Molecular Engineering on the Crystal Packing of Cavity Forming Porphyrins
(2019)Herein we report the synthesis of 5,10,15,20-tetraaryl-(X)-substituted- 2,3,7,8,12,13,17,18-octaethylporphyrins (OETArXPs) and a structural investigation of their solid-state properties via small molecule X-ray diffraction. ... -
Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes
(2014)The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's ... -
Not Your Usual Bioisostere: Solid State Study of 3D Interactions in Cubanes
(2019)Previous studies by Desiraju and co-workers have implicated the acidic hydrogen atoms of cubane as a support network for hydrogen-bonding groups. Herein we report a detailed structural analysis of all currently available ... -
The role of π?π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group iib coordination compounds
(2019)The supramolecular chemistry of coordination compounds has become an important research domain of modern inorganic chemistry. Herein, six isostructural group IIB coordination compounds containing a 2-{[(2-methoxyphe ... -
Structures of S-(pyridin-2-yl) 4-nitrobenzothioate, S-(pyridin-2-yl) 4-methylbenzothioate and S-(pyridin-2-yl) 4-methoxybenzothioate: building blocks for low-symmetry multifunctional tetrapyrroles
(2023)The crystal structures of three S-(pyridin-2-yl) benzothioesters with varying para-phenyl substituents are presented, namely, S-(pyridin-2-yl) 4-nitrobenzo-thioate (1, C12H8N2O3S), S-(pyridin-2-yl) 4-methylbenzothioate (2, ... -
Synthesis, structural characterisation and luminescent anion sensing studies of a Ru(II)polypyridyl complex featuring an aryl urea derivatised 2,2'-bpy auxiliary ligand
(2012)The inclusion of a urea functionality into the coordination sphere of a Ru(II)-polypyridyl complex (Ru?L1) resulted in a system that can function as an effective long wavelength emissive fluorescent anion sensor. The MLCT ...