Sorption of biphenyl in NaX zeolites

Abstract

adsorb without any chemical reaction. The UV-visible absorption indicates the occupancy of 2 BP per supercage at bulk loading higher than 4 BP per unit cell. The calculated BP vibrational densities of state deduced from MD calculations are in agreement with the frequency values deduced from the Raman bands. In the vibrational time scale occluded BP are undergoing rapid motions at room temperature. The rapid motions at low loading average the microenvironments and vibrational couplings as found in solution. Nevertheless, the BP mobility is hindered by the presence of numerous Na`cations and BP at high loading in the void space. These e †ects induce the broadening of some Raman bands.

Molecular Dynamics Study of the Effect of Electrostatic Interactions on the Biphenyl Structure in the Active HNO3 Solvent~!2010-02-01~!2010-04-16~!2010-06-17~!

“…It is well known that the biphenyl molecule is able to take part in a huge number of intermolecular interactions, and, hence, is able to form all types of the chemical bonds -covalent, ionic, hydrogen, or van-der-Waals ones [1][2][3][4][5][6][7][8][9][12][13][14]. Our MD simulation results illustrate a nontrivial picture of the interaction between biphenyl and the NO 3 solventnamely, the threshold behavior of biphenyl's structural changes in an acidic environment.…”

“…For example, the biphenyl carbon acid will go through a transition state, the energy of which has been strongly affected by the Coulomb forces between the carboxyl group and nitronium cation. The interaction forces and their nature (attractive or repulsive) depend on the structural configuration of the biphenyl carbon acid [1][2][3][4][5][6]9]. In this work, we investigate the dynamical and structural properties of the biphenyl molecule interacting with the active solvent HNO 3 .…”

“…Studies on biphenyl's structural peculiarities and its phase transition behavior can provide valuable information that is needed, *Address correspondence to this author at the Joint Institute for Nuclear Research, Dubna International University, 141980, Dubna, Moscow Region, Russia; Tel: (+7 49621) 62872; Fax: (+7 49621) 65948; E-mail: mirzo@jinr.ru firstly, for environmental research, science, and applied industry [2,3]. The biphenyl molecule has been studied from the point of view of its application in pharmacology and drug delivery [4]; for the tasks of chromatography [1][2][3]; in the development of an enzyme catalysis and protein folding model [7,8] etc.…”

“…In recent years, there has been a great interest in studying the chemical and physical properties of the biphenyl molecule and its various compounds, which is greatly motivated by the needs of the environmental scienceconcerning both research and application aspects [1][2][3]. As of today, biphenyls along with dioxins, carbon and nitrogen monoxides (CO and NO), dichloro-diphenyl-trichloroethane (DDT), and some others, are a constituent part of the active chemical reagents which form a main basis for industrial waste or environmental pollution.…”

“…It is well known that HNO 3 is a highly corrosive and toxic, strong acid; all biphenyl salts -i.e., nitrates -are obtained as a result of HNO 3 acting on metals, oxides, hydroxides, and carbonates [1,2,6]. All nitrates have to be well soluble in water; their solvents provide an oxidizing reaction.…”