0 Replies Latest reply on Aug 2, 2013 4:21 PM by Eli Riekeberg

    What is the utility of computational VCD?

      I have recently been looking into research projects at my university, and one of the professors who seems excited to work with me is a specialist in VCD (Vibrational Circular Dichroism). His thesis actually centered around the physical collection of VCD spectra (in particular the enantiomers of the Camphor molecule). He has recently acquired gaussian, and is excited about the possibility of VCD spectra prediction. However, we do not have a VCD instrument available. I can certainly see the interest in comparing VCD spectra using different basis sets and methods and seeing how they differ from experimental spectra, but I fail to see the utility of simply computing a spectra in lieu of experiemental data.

       

      I am going to yield to those with much more experience in the field. How do you use VCD? Have you ever used a computational approach in conjunction with/in lieu of an instrument? What exciting possibilities exist within computational VCD? I'm also open to general ideas about what one can do with Gaussian, but I am starting with VCD since it is a technique of particular interest to my supervisor.

       

      Thanks!