DFT

Investigating Bond-Breaking in Unstrained Rings with Quantum Chemistry

  • By Aude Marjolin
  • 9 November 2016

Although synthetic chemists typically regard carbon-carbon single bonds as inert, they have used metal catalysts to spring open C–C bonds in strained rings, such as cyclopropanes and cyclobutanes. Performing a similar transformation with less strained but more common five- and six-membered rings, however, has proven more difficult.

Now, synthetic and theoretical chemists report a way of opening up C–C bonds in aryl substituted cyclopentanones to produce α-tetralones. The reaction was developed by University of Chicago’s Guangbin Dong and Ying Xia, and at Pitt, Peng Liu and his post doc Gang Lu studied the mechanism from a quantum chemical point of view with DFT (Density Functional Theory) calculations.

The results are published in the online issue of Nature.

Materials for Solar Energy Capture and Conversion by Scalable All-Electron First-Principles Simulations

Speaker(s): 
Volker Blum
Dates: 
Friday, November 4, 2016 -
11:30am to 12:30pm

First-principles computational approaches are making steady progress to quantitatively predict, for specific materials, the conceptual phenomena that are central to phase stability, energy capture, energy conversion, and transport. This talk outlines the vision behind and ongoing evolution of an efficient, accurate all-electron computational framework for such simulations, FHI-aims [1], begun from scratch over ten years ago and now a global development by a large group of scientists and engineers spread around the globe. The primary methods are density-...

Quantum Chemistry Helps Identify New Treatment to Prevent Kidney Stones

  • By Aude Marjolin
  • 15 August 2016

A natural citrus fruit extract has been found to dissolve calcium oxalate crystals, the most common component of human kidney stones, in a finding that could lead to significantly improving kidney stone treatment, according to researchers at the University of Pittsburgh, the University of Houston, and Litholink Corporation, among which is Giannis Mpourmpakis.

In a study published Aug. 8 in the journal Nature, the researchers offer the first evidence that the compound hydroxycitrate (HCA) effectively inhibits calcium oxalate crystal growth and, under certain conditions, is able to dissolve the crystals. HCA shows “promise as a potential therapy to prevent kidney stones,” the researchers wrote.