Summary of

MoleCVUE meeting

May 24 - May 26, 2010

Attendees:
Don Clarke
Fordham University
Lisa Bell-Loncella
University of Pittsburgh-Johnstown
Mark Ellison Ursinus College
Vincent DeTuri
Ithaca College
Shawn Eady Ithaca College (student)
Juan Duchimaza
Ithaca College (student)
Jade Pratt
Ithaca College (student)
Gary Hoffman
Elizabethtown College
Jim Foresman York College of Pennsylvania
Stephen Kaster
University of Delaware (student)
Karl Oberholser
Messiah College
Alex Grushow Rider University
Justin Mitsch
Elizabethtown College (student)
Chris Hamann Albright College
John Ranck
Elizabethtown College (emeritus)
Dan Libby
Moravian College
Carl Salter
Moravian College
Lorena Tribe
Penn State Berks
Al Martin
Moravian College
Clyde Metz
College of Charleston
Will Polik
Hope College
Jason Sonnenberg
StevensonUniversity
Jeff Wolbach
Albright College

Software discussed:

WebMO
Gaussian 09

Sessions:

Progress Reports
JMol and Proteopedia (Karl Oberholser)
Transition metal complexes (Lisa Bell-Loncella)
Research presentations
Keto-enol tautomerization of acetylacetone (Vince DeTuri)
Scene authoring tools (Karl Oberholser)
Carbon nanotubes (Mark Ellison)
Chiral pharmaceuticals - projects with undergraduates Chris Hamann
Research interests (Jeff Wolbach)
Mills-Nixon Effect and Chiral-IR (Jim Foresman)
Use of WebMO in the classroom
Advanced features of WebMO v. 10 (Will Polik)
Advanced features of Gaussian 09 (Jim Foresman and Jason Sonnonberg)
New projects
Structural effects on pKa of organic molecules - an organic chemistry experiment (Dan, Don)
Sharing of WebMO instructional resources (Will, Jim, Clyde, Gary, Jeff)
AgCl/NaCl solubility modeling (Gary, Jim, Clyde, Lorena)
Kinetics with modeling of the transition state or how to find the transition state in general (Chris, Alex, Mark, Will)
Conformational modeling (VCD spectra) (Chris, Alex, Mark)
Substituent effects on aromatic rings - how does this affect/control reactivity and properties (Jim, Don)
Keto-enol isomers in aromatic systems - hydration of ketones (Vince, Don)
Co amine complexes with nitrates - TS modeling (Lisa, Carl)
Substituent effects on alkene energies (Dan)