The lability of the [UO2(acac)2H2O] complex has been exploited to decipher solvent composition of a medium. Successive blue shift of the π-π* band (λmax=282 nm) is observed due to alcohol substitution of increasing chain length in place of water. This observation helps to quantify the chain lengths of normal alcohol. The result has been accounted theoretically. However, in non-coordinating solvent, irregular red shift of the π-π* band is observed because of the molecular complexity. Again, charge transfer (CT) band at 211 nm has been identified employing polar-polar and polar coordinating-non-coordinating solvent systems.
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http://dx.doi.org/10.1016/j.saa.2010.09.022 | DOI Listing |
J Chem Phys
October 2020
Center of General Studies, National Kaohsiung University of Science and Technology, Kaohsiung, Taiwan.
First-principles calculations show that the geometric and electronic properties of silicene-related systems have diversified phenomena. Critical factors of group-IV monoelements, like buckled/planar structures, stacking configurations, layer numbers, and van der Waals interactions of bilayer composites, are considered simultaneously. The theoretical framework developed provides a concise physical and chemical picture.
View Article and Find Full Text PDFJ Phys Chem A
August 2015
Department of Chemistry, Savitribai Phule Pune University, Pune 411 007, India.
Amino acid ionic liquids (AAILs) have attracted significant attention in the recent literature owing to their ubiquitous applications in diversifying areas of modern chemistry, materials science, and biosciences. The present work focuses on unraveling the molecular interactions underlying AAILs. Electronic structures of ion pairs consisting of amino acid cations ([AA(+)], AA = Gly, Ala, Val, Leu, Ile, Pro, Ser, Thr) and their ester substituted derivatives [AAE(+)] interacting with nitrate anion [NO3(-)] have been obtained from the dispersion corrected M06-2x density functional theory.
View Article and Find Full Text PDFBiochem J
August 2011
Institute of Brain Science, School of Life Sciences and State Key Laboratory of Medical Neurobiology, Fudan University, Shanghai 200433, China.
AA (arachidonic acid), which possesses both neurotoxic and neurotrophic activities, has been implicated as a messenger in both physiological and pathophysiological processes. In the present study, we investigated the effects of both extracellular and intracellular application of AA on the activity of Na(V) (voltage-gated Na(+) channels) in rat cerebellar GCs (granule cells). The extracellular application of AA inhibited the resultant I(Na) (Na(V) current), wherein the current-voltage curve shifted to a negative voltage direction.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
June 2004
Los Alamos National Laboratory, T10-MS K710, Los Alamos, NM 87545, USA.
Extensive conformational sampling and calculations of vibrational coupling provide a quantitative basis for the structurally inhomogeneous spectra of the amide unit in aqueous solutions containing folded and unfolded state distributions of helices. Replica exchange molecular dynamics simulations of the capped helical peptide, AA(AAKAA)(3)AAY, is carried out over a range of temperatures, where the system populates the folded and unfolded states. This sampling defines a set of ensembles that characterizes the conformational variability for configurations identified by their fraction of helical content.
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