Track topics on Twitter Track topics that are important to you
We investigate the underlying principle behind the occurrence of bond stretch isomerism in Be32-, which has not been revealed yet. Various computational studies of the different isomers are carried out at the complete active space self-consistent field (CASSCF) level of theory in addition to the B3LYP level in conjunction with the 6-311++G(d) basis set. The potential energy surfaces linking the different isomers through transition states and conical intersections are investigated at the CASSCF level, connecting various geometrical isomers of Be32-. The linear intermediate of the Be32- cluster is considered to be of profound importance since its excited state is found to be degenerate and undergoing the Renner-Teller effect, producing two triangular bond stretch isomers. Ab initio molecular dynamics simulations based on the Atom Centered Density Matrix Propagation (ADMP) method also further elucidate the phenomenon of isomerization via the linear intermediate. The variation of the global reactivity descriptors and free energy profile along the bond stretch isomerization path is also investigated. The estimated aromatic stabilization energy also corroborates the stability ordering of the bond stretch isomers.
This article was published in the following journal.
Name: Physical chemistry chemical physics : PCCP
Herein, we exploit the inherent geometrical isomerism of a PtII complex as a new tool to control supramolecular assembly processes. UV irradiation and careful selection of solvent, temperature and con...
It is a challenge to make clear how isomerism in a heterogeneous catalyst induces distinct differences in catalytic properties, as attainment of the structural isomerism in a conventional catalyst is ...
We examine the influence of bending of π-conjugated chromophores on photoluminescence (PL) by spectrally resolving the depolarization of fluorescence on the single-molecule level. The effect of excit...
The rate of vibrational spectral diffusion of OD/OH stretch modes of water is known to be interconnected with the hydrogen bond rearrangement dynamics in aqueous media as found in several recent exper...
Chiral structures created through the adsorption of molecules onto achiral surfaces play pivotal roles in many fields of science and engineering, serving a variety of applications. Here we present a s...
VA investigators have described greater substance use at the beginning of the month when disability and other monthly checks are received. The proposed research addresses an important VA ...
The Veterans Health Administration (VHA) has stated the need for a brief screening instrument that can assist with the triage of the enormous number of returning OEF/OIF veterans with conc...
The purpose of this study is to compare the clinical performance of three dental adhesive systems used to bond Class V cavity fillings in adult teeth.
Stretch marks (striae distensae) are a form of scarring that is a natural result of pregnancy, obesity and in some instances occur due to puberty or steroid use. For some people, the stret...
The literature on the effects of various devices on per-operative anxiety is scarce. There is currently no study on the effects of an interactive storyteller on per-operative anxiety in pe...
Stretch receptors found in the bronchi and bronchioles. Pulmonary stretch receptors are sensors for a reflex which stops inspiration. In humans, the reflex is protective and is probably not activated during normal respiration.
An effect usually, but not necessarily, beneficial that is attributable to an expectation that the regimen will have an effect, i.e., the effect is due to the power of suggestion.
A form of muscle hypertonia associated with upper MOTOR NEURON DISEASE. Resistance to passive stretch of a spastic muscle results in minimal initial resistance (a "free interval") followed by an incremental increase in muscle tone. Tone increases in proportion to the velocity of stretch. Spasticity is usually accompanied by HYPERREFLEXIA and variable degrees of MUSCLE WEAKNESS. (From Adams et al., Principles of Neurology, 6th ed, p54)
Skeletal muscle structures that function as the mechanoreceptors responsible for the stretch or myotactic reflex (REFLEX, STRETCH). They are composed of a bundle of encapsulated SKELETAL MUSCLE FIBERS, i.e., the intrafusal fibers (nuclear bag1 fibers, nuclear bag2 fibers, and nuclear chain fibers) innervated by sensory neurons.
An anticonvulsant that is used in a wide variety of seizures. It is also an anti-arrhythmic and a muscle relaxant. The mechanism of therapeutic action is not clear, although several cellular actions have been described including effects on ion channels, active transport, and general membrane stabilization. The mechanism of its muscle relaxant effect appears to involve a reduction in the sensitivity of muscle spindles to stretch. Phenytoin has been proposed for several other therapeutic uses, but its use has been limited by its many adverse effects and interactions with other drugs.