Theoretical investigation on the mechanism and kinetics of the OH‒initiated atmospheric degradation of p-chloroaniline: Addition of ∑3O and isomerization of peroxy radicals.

Atmospheric oxidation of the p-chloroaniline-OH adduct [CHClNH-OH] (AD-C2) by ∑3O and internal isomerization processes of peroxy radical [CHClNH-OH]-O are theoretically investigated at the M06-2X/aug-cc-pVTZ and CBS-QB3//M06-2X/aug-cc-pVTZ level of theories. Potential energy surfaces (PESs) for the most efficient pathways indicated that the oxidation process begins via the complexation of individual reactants in syn mode forming PRCy-iOO-syn (y = 2,5) in an exothermic and endogenic step. The syn mode addition is favored over the anti one due to the formation of internal hydrogen bond between the hydroxyl and peroxy groups.

Theoretical investigation on the mechanism and kinetics of the OH‒initiated atmospheric degradation of p-chloroaniline via OH‒addition and hydrogen abstraction pathways.

Atmospheric oxidative degradation of p-chloroaniline (PCA) initiated by OH has been studied theoretically at the M06-2X/aug-cc-pVTZ and CBS-QB3//M06-2X/aug-cc-pVTZ levels, coupled with kinetic calculations using the RRKM/ZCT method over the temperature range of 250-350 K. The calculations exhibit that the OH addition and hydrogen atom abstraction pathways are thermodynamically favorable. RRKM results revealed that the atmospheric oxidation of PCA is dominated by OH addition to the C1 and C2 atoms and hydrogen atom abstraction from amino group.

Urethral instillation of chlorhexidine gel is an effective method of sterilisation.

: To examine the effectiveness of preoperative urethral sterilisation with chlorhexidine gel in rendering the urethra as sterile as the skin of the genital area, with the skin sterilised as per the International Society for Sexual Medicine guidelines for penile prosthesis implantation. : A total of 111 male patients undergoing sterile andrological surgical procedures were divided into a control group ( = 61) and a chlorhexidine gel group ( = 50). Patients in the chlorhexidine group received urethral instillation with 6 mL of chlorhexidine preoperatively and on table.

Closer Investigation of the Kinetics and Mechanism of Spirovinylcyclopropyl Oxindole Reaction with Σg-O by Topological Approaches and Unraveling the Role of the I Catalyst.

In this investigation at the MN15L/Def2-TZVP level of theory, we present computational evidence indicating that the reaction of Σg-O with spirovinylcyclopropyl oxindole () leads to a product called spiro-1,2-dioxolane () in its singlet state; this reaction occurs via a stepwise mechanism and its rate-determining step is catalyzed by iodine radicals, which promotes opening of the three-membered ring under dark conditions. The conversion of to 1-benzylindoline-2,3-dione () and 2-vinyloxirane () takes place via a concerted and slightly asynchronous reaction. Both electron localization function and AIM topological analysis reveal that the step associated with the attack of the Σg-O molecule on the intermediate characterizes the formation of the only new O-C single bond, which occurs in a stepwise mechanism, in contrast to the Δg-O reaction with species.

Unraveling the kinetics and molecular mechanism of gas phase pyrolysis of cubane to [8]annulene.

The kinetic and electron density flows are studied theoretically for the gas phase pyrolysis of cubane its cage opening to reach bicyclooctatriene and then thermal rearrangement of bicyclooctatriene to produce [8]annulene which is the experimentally observed major product. The observed kinetic data at the MN15-L/maug-cc-pVTZ level of theory were in good agreement with the experimental results as compared to the CBS-QB3 method. The cage opening and the thermal rearrangement steps at the experimentally employed temperature of 520 K were exergonic and exothermic.

Ag/CdS Nanocomposite: An Efficient Recyclable Catalyst for the Synthesis of Novel 8-Aryl-8H-[1,3]dioxolo[4,5-g]chromene-6-carboxylic Acids under Mild Reaction Conditions.

Aim And Objective: Chromene derivatives are privileged heterocyclic systems that exhibit various types of biological properties such as antioxidant, anticancer, antimicrobial, hypotensive, and local anesthetic. Cadmium sulfide nanoparticles (CdS NPs) as an efficient heterogeneous catalyst is used in various organic transformations because of its certain unique and unusual physico-chemical properties. The effectiveness of catalytic activity of CdS NPs can be improved due to the combined effect of Ag particles.

The effect of mustard gas on salivary trace metals (Zn, Mn, Cu, Mg, Mo, Sr, Cd, Ca, Pb, Rb).

We have determined and compared trace metals concentration in saliva taken from chemical warfare injures who were under the exposure of mustard gas and healthy subjects by means of inductively coupled plasma optical emission spectroscopy (ICP-OES) for the first time. The influence of preliminary operations on the accuracy of ICP-OES analysis, blood contamination, the number of restored teeth in the mouth, salivary flow rate, and daily variations in trace metals concentration in saliva were also considered. Unstimulated saliva was collected at 10:00-11:00 a.

Hospital-based study on the use of herbal medicine in patients with coronary artery disease in Jordan.

Objective: To determine the frequency and pattern of herbal therapy use among patients with chronic coronary artery disease as self remedies.

Methods: This cross-sectional study was conducted by face to face interview of 690 consecutive patients visiting the outpatient department at Queen Alia Heart Institute during the period 1/6/2008 to 1/6/2009. Data was collected using a specially designed questionnaire.

Use of n-butyl 2-cyanoacrylate tissue adhesive to splint traumatised teeth in the emergency department.

The splinting of traumatised teeth can be difficult in the emergency department where access to dentally trained clinicians and equipment may be limited. We report the use of a readily available medical tissue adhesive (n-butyl 2-cyanoacrylate) as a material for temporary dental splinting, and discuss its suitability for the task.

The fluorinated (10, 0) boron nitride nanotube: a computational nuclear magnetic resonance and nuclear quadrupole resonance study.

Quantum chemical calculations at the level of density functional theory (DFT) were carried out to investigate the influence of fluorination boron and nitrogen nuclear magnetic resonance (NMR) and also nuclear quadrupole resonance (NQR) parameters in the (10, 0) single-wall boron nitride nanotube (SWBNNT). To achieve this aim three models of (10, 0) boron nitride nanotubes (BNNTs), raw and two F-attached (exohedral and endohedral) derivatives were studied. The results of calculations showed that while the boron atom chemically bonded to F atom has the largest chemical shielding isotropy (CSI); it has the smallest quadrupole coupling constant (CQ) value among the other boron nuclei.