Open shell (4 + 2)π and closed shell 4π planar core-modified decaphyrins.

Planar 44π and 46π core-modified decaphyrins with ten thiophene units have been synthesized from short thiophene oligomers. They have been structurally characterized by single crystal X-ray diffraction with further support from spectroscopic analysis and quantum chemical calculations. Our analysis revealed diradicaloid characteristics for 46π species in contrast to the closed shell property of the 44π congener.

Redox Assisted Reversible Aromaticity Transition Between 30π Hückel and 28π Möbius Dication of a Core-Modified Isophlorinoid.

The electronic properties of a hexaphyrin was fine-tuned via core-modification leading to the formation of a Hückel aromatic 30π hexaphyrin which incorporates two pyrrole and four furan rings in the π-conjugated pathway. This Hückel aromatic hexaphyrin modified its conformation upon two-electron ring oxidation either with triflic acid or Meerwein salt [Et O] [SbCl ] to yield 28π Möbius aromatic dication species. Reversible aromatic transition was established by spectroscopic techniques and further supported by quantum chemical calculations.

Tailoring diradicaloid properties of expanded isophlorinoids with systematic core-modification.

Herein, we describe the synthesis, structural diversity and diradicaloid characteristics of 38π core-modified aromatic expanded isophlorins with eight heterocyclic rings. The diradicaloid character of expanded isophlorinoid macrocycles was engineered by systematic structural modification. Depending on the nature of the link between the heteroatoms, they adopt planar and non-planar conformations.

Numerical approach to minimize mercury contamination by geometric and parametric optimization.

Due to high vapour pressure at ambient conditions, exposed mercury contributes significant vapour concentration in working atmosphere. Ventilation is a conventional, cheap and very effective method to bring down the concentration of hazardous materials like mercury vapour below permissible limit. In this work a numerical model was developed to obtain intuitive understandings of the spatial distribution of mercury vapors from an exposed surface.

Brush allodynia in hospitalized headache patients.

Objective: To describe the incidence and time course of dynamic mechanical allodynia (brush allodynia, BA) in an inpatient headache population.

Background: Four types of cutaneous allodynia (heat, cold, static mechanical [pressure], and dynamic mechanical [brush] allodynia) can be studied in headache patients. In episodic migraineurs, the development of cutaneous allodynia heralds a change in treatment response.