Steven Bachrach

Dr. D. R. Semmes Distinguished Professor of Chemistry

Department of Chemistry
Trinity University
1 Trinity Place
San Antonio, TX 78212
phone: (210)999-7379
fax: (210)999-7569

Check out my book
Computational Organic Chemistry:

Ancillary web site for the book
The Computational Organic Chemistry blog
Note that the above two sites were moved to new URLs on 5/20/09
Purchase the book
Current Class Syllabi Fall 2008 - First Year Seminar - Views of Time
Old Class Syllabi Spring 2008 - CHEM 2319-2 Organic Chemistry
Fall 2007 - CHEM 1318 Chemistry in the Modern World
Fall 2007 - CHEM 4347 - Drug Design
Spring 2006 - CHEM 4347 - Drug Design Fall 2005 - CHEM 2320-1 Organic Chemistry
Spring 2004 - First Year Seminar - Big Books, Big Ideas
Fall 2001 - First year Seminar - Water and the West
Spring 2001 - Chemistry 4345
Research Interests:Theoretical organic chemistry; electron density analysis; theoretical determination of reaction mechanisms, development of Internet resources for chemists

Research Description:

Quantum chemistry procides a unique methodology for studying and predicting properties of molecules. Starting with the Schrödinger Equation, a computer, and good software, we can accuratley calculate a wide variety of properties for an enormous range of compounds. Quantum chemistry allows us to study transition states and unusual structures and conformations which are difficult, if not impossible, to study experimentally.

We use ab initio calculations to obtain geometries, energies, and electron distributions, all of which are utilized to interpret properties and, especially, reactions of molecules. Our current research interests involve exploring the limitations of reaction mechanisms that are well-understood for reactions carbon. Can these mechanisms apply to other atoms of the periodic table? For example, will nucleophilic substitution at heteroatoms (such as P, S and Se) proceed via an SN1 or SN2 process, or something else? What role will solvent play in controlling the mechanism. We have found that subsctitution at both phosphorus and sulfur appear to proceed via an addition-elimination route, suggesting that second-row atoms behave differently than their first-row counterparts.

Further, we are interested in the utility and application of the topological electorn density method for analysis of the electron distribution in molecules.

A completely separate research interest involves the development of Internet resources for distribution of chemical information. We are actively involved in developing new paradigms for publication, such as the Internet Journal of Chemistry (an electronic chemistry journal), the Electronic Computational Chemistry Conference, and chemical markup language (CML).

Picture Gallery of Research Group

Full Text Articles Available on the Web (at no cost!):

Talks Available on the Web:

Complete List of Publications

Supporting Information for Some Articles:

Materials Available - xyz coordinates of compounds 1-3 optimized at HF/6-31G* and MP2/6-31G*
files designates as text are ascii text files and files designated as xyz are XMol xyz format files ready for use within many molecular visulaization programs.
  HF/6-31G* MP2/6-31G*
tetraphosphacubane 1 textxyz textxyz
tetraphosphacubane conjugate base 1A textxyz textxyz
tetraoxotetraphosphacubane 2 textxyz textxyz
tetraoxotetraphosphacubane conjugate base 2A textxyz textxyz
tetrathiotetraphosphacubane 3 textxyz textxyz
tetrathiotetraphosphacubane conjugate base 3A textxyz textxyz
Materials Available - xyz coordinates of compounds 1, 3, 4, 9-15 and transition states optimized at B3LYP/6-31G*. The xyz files can be directly utilized in many molecular visualization programs.
1 TS 1 -> 9 9 TS 9 -> 10 10
      TS 9 -> 11 11
3 TS 3 -> 4 4 TS 4 -> 15 15
  TS 3 -> 12 12 TS 12 -> 13 endo
TS 12 -> 13 exo
      TS 12 -> 14 14
      TS 12 -> 15