Scanning probe-actuated single molecule manipulation has proven to be an exceptionally powerful tool for the systematic atomic-scale interrogation of molecular adsorbates. To date, however, the extent to which molecular conformation affects the force required to push or pull a single molecule has not been explored. Here we probe the mechanochemical response of two tetra(4-bromophenyl)porphyrin ...

A method has been developed which automatically generates SMARTS patterns for four-atomic torsional fragments, searches experimental structures in the Cambridge Crystallographic Database, and obtains rules for preferred torsion angles in drug-size molecules. These rules can be used for exhaustive conformational analysis using the popular conformer generator OMEGA. This approach results in an ov...

The synthesis and properties of various [n]cyclo-1,4-naphthylenes ([n]CNs, n 1⁄4 8, 10, 12, and 16) are described. Initially, extended L-shaped units, which could be converted into quateror quinquenaphthylenes were prepared. Nickelor palladium-mediated couplings of these extended L-shaped units, followed by reductive aromatization of the coupling products afforded [8]-, [10]-, [12]-, and [16]CN...

theoretically predictionq of the solvent effects of i - pentadecanoyl - 2 -docosahexaennyl - sn - glycerol3 - phosphocholin have been studied using 'jamey-lock quantiun chemical approximation and std - 30basis set within the onsager self-consistent reaction field (scrs') model all optimized conformers of i -pentadecanoyl - 2 -docosahexaenoyi - sn - glycerol 3 - phosphocholin as well as their to...

Hidden photophysics is elucidated in the very well-known thermally activated delayed fluorescence (TADF) emitter, DMAC-TRZ. A molecule that, based on its structure, considered not to have more than one structural conformation. However, experimental and computational studies, two conformers, a quasi-axial (QA) quasi-equatorial (QE) are found, effect of their co-existence both optical electrical ...

In this work, 2-F-4-OH benzoic acid was isolated in Ar matrices and conformational changes were induced by near-IR irradiating the sample. Upon deposition, three conformers could be observed matrix, denoted as A1, A2, D1, respectively. A1 A2 are trans carboxylic acids, i.e., there is an intramolecular H bond between carbonyl O atoms COOH group, whereas D1 a cis with F atom which otherwise has s...

A large-scale movement between "closed" and "open" conformations of a protein loop was observed directly with protein crystallography by trapping individual conformers through binding of an exogenous ligand and characterization with solution kinetics. The buried indole ring of Trp191 in cytochrome c peroxidase (CCP) was displaced by exogenous ligands, causing a conformational change of loop Pro...

Determining the conformational preferences of molecules in solution remains a considerable challenge. Recently, the use of residual dipolar coupling (RDC) analysis has emerged as a key method to address this. Whilst to date the majority of the applications have focused on biomolecules including proteins and DNA, the use of RDCs for studying small molecules is gaining popularity. Having said tha...

We report the first rotational spectrum of the ground state of the isolated ethanol-water dimer using chirped-pulse Fourier transform microwave spectroscopy between 8-18 GHz. With the aid of isotopic substitutions, and ab initio calculations, we identify the measured conformer as a water-donor/ethanol-acceptor structure. Ethanol is found to be in the gauche conformation, while the monomer dista...

The rotational spectra of normal and O-d species of the two most stable conformers of chiral 1-phenyl-1-propanol, obtained by free jet millimetre-wave absorption spectroscopy reveal that both conformers are stabilized by a O-H[dot dot dot]pi interaction, and have the Calpha-Cbeta-bond oriented nearly perpendicular to the plane of the benzene ring. The methyl group is trans with respect to the p...