L. C. ALLEN RESEARCH GROUP

Deparment of Chemistry, Princeton University

Electronic Structure and Reactivity

Research in my group is concerned with a broad range of contemporary problems in electronic structure and reaction pathways. We are interested in applications to organic, inorganic and biological systems. We have further interests in chemical models of electronic structure which are capable of reaching freshman and sophomore general chemistry students.

These images show the atomic charges (red for positive, blue for negative, with both size and intensity of color increasing with charge) for water, urea, methanol, and the amino acid threonine with two amine bonds, each capped with a methyl group. Click on an image to see it in greater detail.

Specific topics covered at this time comprise:

• Metalloids

• The binary periodic table --- van Arkel - Ketelaar triangles

• Electronegativity (configuration energy) --- especially for transition metals

• Lewis - Langmuir atomic charges

• Secondary bonds (four-electron three-center bonds)

• Zintl phase materials

• Structure classification diagrams

• Polymeric species

• Metalloid bond materials

• Bond valences

• Bond order - bond length relationships

• Polyoxometallates

• Periodic table diagonal relationships

• Extended Lewis dot model

• Group electronegativities

• Bond polarity index

• Scientific visualization

• Molecular integrals over Slater orbitals

• Symbolic computation

General inquiries should be addressed to allengrp@phoenix.princeton.edu .

Last updated 7/14/97.