Abstract With the ever-increasing detection of sulfur-bearing molecules and high abundance refractory nature aluminum, [Al, S, O 2 ] isomers may play an important role in gas-phase chemistry circumstellar envelopes on surface dust grains. High-level theoretical exploration molecular system yielded five isomers, predictions their rotational, vibrational, electronic spectroscopic properties are p...

Local dynamics of polyethylene and 1,4-trans-polybutadiene chains are analyzed by the cooperative kinematics approach. The method includes the effects of environmental friction and the conformational energy changes involved in bond rotational motions. A given bond is rotated by 120° and the response of the surrounding bonds along the chain, which are necessary for localizing the motion, are ana...

A series of di- and trinucleating ligands with a 1,3,5-triethylbenzene core connected to N,N-bidentate tethers was synthesized. The ligands readily reacted with monuclear Rh and Pd precursors to give the corresponding di- and trinuclear complexes, which were characterized by using NMR and ESI mass spectroscopy. In the solid state, the trinuclear complexes with ligands having pyridylpyrazolyl te...

Two narrow bandgap conjugated polymers containing chiral 2-ethylhexyl side chains were synthesized: poly[(4,4-bis(2-ethylhexyl)cyclopenta-[2,1-b:3,4-b0]dithiophene)-2,6-diyl-alt-(2,1,3-benzothiadiazole)4,7-diyl] (PCPDTBT*) and poly[(4,4-bis(2-ethylhexyl)cyclopenta[2,1-b:3,4-b0]dithiophene)-2,6-diyl-alt[1,2,5]-thiadiazolo[3,4-c]pyridine] (PCDTPT*). The presence of a chiral substituent provides a...

2014 Using incoherent neutron scattering, we show that the methyl groups in solid PAA undergo random rotational motion around their three-fold axis, and that rotations about other molecular axes on the same time scale can be excluded. A model for uniaxial rotational jumps between three equidistant sites on a circle of radius a = 1.032 Å is fitted to the quasielastic spectra. The mean jump time ...

The effect of channel length on the barrier for potassium ion permeation through single-file channels has been studied by means of all-atom molecular dynamics simulations. Using series of peptidic gramicidin-like and simplified ring-structured channels, both embedded in model membranes, we obtained two distinct types of behavior: saturation of the central free energy barriers for peptidic chann...

When a small molecule binds to a protein, it loses a significant amount of rigid body translational and rotational entropy. Estimates of the associated energy barrier vary widely in the literature yet accurate estimates are important in the interpretation of results from fragment-based drug discovery techniques. This paper describes an analysis that allows the estimation of the rigid body entro...

The incomplete fusion has been proved as the emission of α particle from very mass-asymmetric state dinuclear system during its evolution to complete which is hindered due increase in intrinsic barrier related with large rotational energy. results model have confirmed that heavy-ion collisions occurs at a orbital angular momentum (L>30ħ) when sufficient part initial collision energy removes cen...

Advancing the construction of circularly polarized luminescence (CPL) materials by molecular design has become an important target in this research area. In their Research Article (e202204358), Yoshio Hisaeda, Toshikazu Ono, and co-workers demonstrate a new bipyrrole-based boron difluoride family exhibiting intense multicolor with easy synthetic access. Tuning rotational barrier around 2,2′-bip...