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Jean Standard

Professor Emerita, Physical Chemistry
Chemistry
  • About
  • Education
  • Research

Teaching Interests & Areas

Physical Chemistry I & II Computational Chemistry Quantum Chemistry Methods of Computational Science

Research Interests & Areas

Research in my group is in the area of computational chemistry. The major themes of my research include the study of weakly bound systems, such as van der Waals molecules and hydrogen-bonded complexes; investigations of the dynamics of wide-amplitude and highly-excited molecular vibrations; probing of photodissociation and other decay processes in small molecules; and the investigation of metastable states of atoms and molecules. Understanding vibrational dynamics and photodissociation processes requires a knowledge of potential energy surfaces for the molecular system of interest; therefore, we also are engaged in developing methods for determining potential energy surfaces for small molecules and complexes. Students in the group generally will be involved in running several different simulation and computer graphics programs on Unix workstations. Techniques employed include a variety of quantum and classical mechanics methods. Though computer programming experience is not required to work in the group, students with programming experience may also be involved in developing computer programs. Listed below are a few current projects. (1) Atmospheric Sulfur Chemistry Sulfur emissions into the earth's atmosphere consist primarily of sulfur dioxide, SO2, from fossil fuel combustion. Sulfur dioxide is oxidized to sulfur trioxide, which is then converted into sulfuric acid, H2SO4, one of the principal components of acid rain. One set of steps in the mechanism involves oxidation of sulfur dioxide to sulfur trioxide, SO3. Sulfur trioxide then reacts with water to form an intermediate molecular complex, SO3–H2O. The molecular complex rearranges to form sulfuric acid, H2SO4. It is believed that the activation energy required for conversion of the intermediate complex to acid rain is reduced significantly by the presence of additional water molecules. We are investigating the effects that additional water molecules have on the structure and energetics of acid rain precursors using a variety of quantum mechanical methods. (2) Interactions of Singlet Carbenes with Heteroatom-containing Compounds For the past few years, my research group has been involved in carrying out computational studies of singlet carbenes and intermolecular complexes formed from singlet carbenes, such as ylides. Ylides are formed from the interaction of molecules containing a heteroatom (such as N, P, O, S, F, or Cl) with a singlet carbene molecule. Such intermolecular complexes are often difficult to study experimentally, due to their short lifetimes and high reactivity. Sulfur ylides are formed when a molecule containing a sulfur atom interacts with a singlet carbene. The lone pair electrons on the sulfur interact with an empty orbital on the carbene. Sulfur ylides are important symthetic intermediates which have recently been employed in the production of designer polymers and the formation of metal-carbene complexes. High-level, large-scale computational studies of sulfur ylides are being performed in order to investigate their structures, properties, energetics, and bonding. (3) Computational Studies of Alkanethiols Chemisorbed on Noble Metal Surfaces Alkanethiols chemisorbed on noble metal surfaces form self-assembled monolayers (SAMs), which consist of densely packed hydrocarbon chains bound to the surface through a covalent interaction between sulfur headgroup and metal surface. Experimental observations of surface-enhanced electronic Raman scattering (SEERS) have been made for alkanethiol SAMs on roughened silver and gold surfaces. In conjunction with Professors Brian Clark and Brian Gregory, we have shown that the electrons involved in SEERS are located in the vicinity of the sulfur headgroup region. Therefore, the electronic structure of the headgroup region plays a key role in understanding the energetics of the alkanethiol SAM systems. Because the recent modeling studies suggest that the electron is localized in the headgroup region, the electronic structure and bonding of the sulfur interacting with the metal surface must be elucidated. In this project, ab initio quantum mechanical calculations are being carried out to obtain a wealth of information about the electronic structure of the system. The focus of the project is two-fold: first, high-level studies are being completed to investigate the interactions of thiolate (and selenate) species with small gold and silver clusters; second, electronic structure calculations are being performed to determine the interactions of two or more thiolate species on larger gold and silver clusters.

Ph D Physical Chemistry

University of Wisconsin-Madison
Madison, WI

BS Chemistry

Bradley University
Peoria, IL

Journal Article

Burr, D., Fatigante, W., Lartey, J., Jang, W., Stelmack, A., McClurg, N., Standard, J., Wieland, J., Kim, J., Mulligan, C., & Driskell, J. Integrating SERS and PSI-MS with Dual Purpose Plasmonic Paper Substrates for On-Site Illicit Drug Confirmation. ANALYTICAL CHEMISTRY 92.9 (2020): 6676-6683.
Standard, J., Steidl, R., Beecher, M., & Quandt, R. Multireference configuration interaction study of bromocarbenes.. The journal of physical chemistry. A 115.7 (2011): 1243–1249.
Mahadik, G., Knott, S., Szczepura, L., Peters, S., Standard, J., & Hitchcock, S. -Amino alcohol derived -hydroxy and -(o-diphenylphosphino) benzoyloxy(odiphenylphosphino) benzamides: An ester-amide ligand structural model for the palladium catalyzed allylic alkylation reaction. J. Org. Chem. 74 (2009): 8164.
Burgeson, J., Renner, M., Hardt, I., Ferrence, G., Standard, J., & Hitchcock, S. Toward the development of a structurally novel class of chiral auxiliaries. Conformational properties of the aldol adducts of oxadiazinones: observation of unusual shielding effects.. The Journal of organic chemistry 69.3 (2004): 727-34.
Standard, J., & Quandt, R. A CASPT2 Investigation of the Ground and First Excited Singlet States of Fluoroiodocarbene. The Journal of Physical Chemistry A 107.35 (2003): 6877–6881.

Presentations

High Level Quantum Mechanical Studies of Singlet Carbenes HCXH (X=O, S, Se). Joint Midwest/Great Lakes Regional Meeting of the American Chemical Society. ACS. (2011)
High-Level Quantum Mechanical Studies of HCSH. 43rd Midwest Theoretical Chemistry Conference. (2011)
High-Level Quantum Mechanical Studies of the Singlet Carbenes HCXH (X=O, S, Se). American Conference on Theoretical Chemistry. (2011)
Multireference Configuration Interaction Studies of Iodocarbenes. 43rd Midwest Theoretical Chemistry Conference. (2011)
Multireference Configuration Interaction Studies of Iodocarbenes. Illinois State University Graduate Research Symposium. ISU. (2011)
Multireference Configuration Interactions Studies of Iodocarbenes. Illinois Heartland Section, ACS. ACS. (2011)
Quantum Mechanical Studies of Ether-Carbene Ylides. 242nd American Chemical Society National Meeting. ACS. (2011)
A Computational Investigation of Gas and Condensed Phase Behavior and Intermolecular Complexes of Sulfur Oxides. 239th American Chemical Society National Meeting. Division of Computers in Chemistry, ACS. (2010)
Computational Study of the Effects of Water Molecules on Sulfur Oxide Reactions. 240th ACS National Meeting. Division of Computers in Chemistry, ACS. (2010)
High-level Quantum Mechanical Studies of Bromocarbenes. Central Regional Meeting of the American Chemical Society. ACS. (2010)

Grants & Contracts

Multireference Configuration Interaction Calculations of Iodocarbenes. Startup Resource Allocation Committe, National Center for Supercomputing Applications. Federal. (2010)
The Effects of Water Molecules on Sulfur Oxide Reactions. Small Resource Allocation Committee, National Center for Supercomputing Applications. Federal. (2010)
The Effects of Water Molecules on Sulfur Oxide Reactions. Small Resource Allocation Committee, National Center for Supercomputing Applications. Federal. (2009)
Multireference Configuration Interaction Calculations of Iodocarbenes. Pittsburgh Supercomputer Center, Blacklight Resource. Federal.