The legacy of phosphorescence from expensive organometallic compounds has inspired researchers to develop efficient metal-free organic phosphors. Although organic phosphors offer a cheaper alternative, the long-lived triplets of organic phosphors that are primarily consumed by vibrational dissipation need to be adequately suppressed, and this provides an opportunity to design new organic entiti...

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C 2 H 5 O plus its gauche and trans conformers are studied using synchrotron-based VUV photoionization mass spectrometry theoretical calculations, it is found that the conformer has favorable Franck–Condon factors in photoionization.

BACKGROUND The use of 3-D similarity techniques in the analysis of biological data and virtual screening is pervasive, but what is a biologically meaningful 3-D similarity value? Can one find statistically significant separation between "active/active" and "active/inactive" spaces? These questions are explored using 734,486 biologically tested chemical structures, 1,389 biological assay data se...

The molecular structure and infrared spectrum of the atmospheric pollutant 3,3-dichloro-1,1,1-trifluoropropane (HCFC-243) were characterized experimentally and theoretically. The theoretical calculations show the existence of two conformers, with the gauche (G) and trans (T) orientation around the HCCC dihedral angle. Conformer G was calculated to be more stable than form T by more than 10 kJ m...

Homologous recombination plays a key role in the restart of stalled replication forks and in the generation of genetic diversity. During this process, two homologous DNA molecules undergo strand exchange to form a four-way DNA (Holliday) junction. In the presence of metal ions, the Holliday junction folds into the stacked-X structure that has two alternative conformers. Experiments have reveale...

Regio- and conformational isomerization are fundamental in chemistry, with profound effects upon physical properties, however their role in excited state properties is less developed. Here two regioisomers of bis(10H-phenothiazin-10-yl)dibenzo[b,d]thiophene-S,S-dioxide, a donor-acceptor-donor (D-A-D) thermally-activated delayed fluorescence (TADF) emitter, are studied. 2,8-bis(10H-phenothiazin-...

Conformational differences in abnormal prion proteins (PrP(Sc)) have been postulated to produce different prion phenotypes. During the interspecies transmission of prions, the conformation of PrP(Sc) may change with passage; however, little is known about the mechanism of PrP(Sc) transition. In this study, novel PrP(Sc)-specific monoclonal antibodies (mAbs) were developed that could detect the ...

Abstract A theoretical study of electron scattering by a thermal mixture glycine molecules in the energy range from 1 to 10 eV is performed using UK-RMol codes which are based on R-Matrix method. The six lowest relative Gibbs free energies conformers considered, Ip, IIp, IIn, IIIp, IIIn and IVn, significantly populated mixtures. All these present similar resonance structures eigenphase sums: lo...

The conformational landscape of phenylisoserine (PhIS) was studied. Trial structures were generated by allowing for all combinations of single-bond rotamers. Based on the B3LYP/aug-cc-pVDZ calculations 54 conformers were found to be stable in the gas phase. The six most stable conformers were further optimized at the B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVDZ levels for which characteristic intramol...