About

Dominic McGrath is a professor in the Department of Chemistry and Biochemistry at the University of Arizona. He holds a B.S. degree from Yale University obtained in 1986 and a Ph.D. from the California Institute of Technology earned in 1992. Following his doctoral studies, he completed postdoctoral research at The Scripps Research Institute from 1992 to 1994 and at Caltech in 1994. His research program involves the use of organic synthesis for the design, development, and application of new concepts in macromolecular, supramolecular, and materials chemistry. His research efforts span various areas in the chemical sciences, including studies of materials for solar energy conversion, macromolecular systems that undergo structural changes in response to visible light and other stimuli, and the influence of dendritic components of nanoscopic systems on phononic and electronic properties of materials.

Research topics

• Data Mining
• Machine Learning
• Computer Science
• Artificial Intelligence
• Chemistry
• Physics
• Chemical engineering
• Materials science
• Nanotechnology
• Optoelectronics

Selected publications

• When Dihedral Angles Mask Denticity in Molecular Conductance

  ChemPhysChem · 2025-11-28

  articleOpen accessCorresponding

  Stronger molecule-electrode coupling is associated with higher conductance in single-molecule junctions. This has been taken to imply that more coordination-what will be referred to here as higher denticity-between the molecule and the electrode is expected to impart higher conductance to the overall junction. Herein, this assumption using a single molecule construct, a rigid N-heterohexacene molecule with tetradentate ethyl sulfide (-SEt) anchors, is examined. Thus, rather than comparing a series of molecules with different anchoring groups, it is investigated how variations in effective denticity arise naturally within one molecule. Using the nonequilibrium Green's function technique in conjunction with density functional theory and mechanically controlled break-junction (MCBJ) experiments, it is found that increasing the denticity between the molecule and the electrode does not yield the expected higher conductance. Instead, simulated break-junction traces reveal a strong correlation between conductance and the dihedral angle between the electrode and the molecular core, with changes to dihedral angles providing far more variation in conductance values than denticity alone. In fact, it is shown that counter to naïve expectations, different denticities cannot be distinguished by conductance, merging instead into a single conductance feature. This is supported by MCBJ experiments on this molecule, where only a single conductance state is identified, suggesting that the expected denticity-dependent multistate conductance behavior is dominated by the effect of dihedral angles. By restricting dihedral angles to more favorable values by molecular design, the calculations show that significantly higher conductance values can still be achieved despite the limitations imposed by dihedral-denticity coupling. The work demonstrates that mere denticity may not be sufficient to design highly conductive molecular junctions, and that the association of conductance features with different denticities should be treated with caution.

  PublisherOA PDFDOI

• Nonsymmetric Pyrene-Fused Pyrazaacenes via Green Oxidation of 2,7-Di-<i>tert</i>-butylpyrene

  The Journal of Organic Chemistry · 2024-01-17 · 6 citations

  articleSenior authorCorresponding

  We disclose a four-step oxidize–condense–oxidize–condense synthesis pathway to prepare nonsymmetric pyrene-fused pyrazaacenes (PPAs) using our recently discovered oxidation conditions for 2,7-di-tert-butylpyrene. The new pathway results in marked improvements in yields and simplifies purification as compared with the sequential condensation strategy previously employed to make these compounds.

  PublisherDOI

• Enhancing perovskite solar cell performance through dynamic hydrogen-mediated polarization of nitrogen and sulfur in phthalocyanine

  Nano Energy · 2023-10-09 · 16 citations

  articleCorresponding
  PublisherDOI

• Organic photovoltaic devices comprising solution-processed substituted metal-phthalocyanines and exhibiting near-IR photo-sensitivity

  OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) · 2023-01-23

  articleOpen access1st authorCorresponding

  Organic photovoltaic (OPV) devices are disclosed. An exemplary device has first and second electrodes and an organic, photovoltaically active zone located between the first and second electrodes. The photovoltaically active zone includes an organic electron-donor material and an organic electron-acceptor material. The electron-donor material includes one or more trivalent- or tetravalent-metal phthalocyanines with alkylchalcogenide ring substituents, and is soluble in at least one organic solvent. This solubility facilitates liquid-processability of the donor material, including formation of thin-films, on an unlimited scale to form planar and bulk heterojunctions in organic OPVs. These donor materials are photovoltaically active in both visible and near-IR wavelengths of light, enabling more of the solar spectrum, for example, to be applied to producing electricity. Also disclosed are methods for producing the metalated phthalocyanines and actual devices.

  PublisherOA PDF

• Conjugated side-strapped phthalocyanines and methods for producing and using the same

  OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) · 2023-01-23

  articleOpen access1st authorCorresponding

  The present invention provides conjugated side-strapped phthalocyanines and methods for producing and using the same. In one particular embodiment, the conjugated side-strapped phthalocyanine is of the formula: ##STR00001## where each of the substituents are defined herein.

  PublisherOA PDF

• Beyond Simple Structure–Function Relationships: The Interplay of Geometry, Electronic Structure, and Molecule/Electrode Coupling in Single-Molecule Junctions

  The Journal of Physical Chemistry C · 2022-04-11 · 11 citations

  article

  Structure–function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by designing and synthesizing a set of related organic molecules, and finally interpretation of their experimental and/or computational quantum transport properties in the light of this structural element. Though this has been extremely powerful in many instances, we demonstrate here the common need for more nuanced relationships even for relatively simple structures, using both experimental and computational results for a series of stilbene derivatives as a case study. In particular, we show that the presence of multiple competing and subtle structural factors can combine in unexpected ways to control quantum transport in these molecules. Our results clarify the reasons for previous widely varying and often contradictory reports on charge transport in stilbene derivatives and highlight the need for refined multidimensional structure–property relationships in single-molecule electronics.

  PublisherDOI

• Rigid side strapped phthalocyanines and bis(phthalonitriles): Synthesis and photophysical properties

  2022-05-02

  preprintSenior author
  PublisherDOI

• Exploring the green oxidation and iodination of 2,7-disubstituted pyrenes

  2022-04-30

  preprintSenior author
  PublisherDOI

• Beyond Simple Structure-Function Relationships: Interplay Between Cis/Trans Isomerization and Geometrically Constrained Metal/Molecule Coupling Efficiency in Single-Molecule Junctions

  arXiv (Cornell University) · 2022-01-31

  preprintOpen access

  Structure-function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by designing and synthesizing a set of related organic molecules, and finally interpretation of their experimental and/or computational quantum transport properties in the light of this structural element. Though this has been extremely powerful in many instances, we demonstrate here the common need for more nuanced relationships even for relatively simple structures, using both experimental and computational results for a series of stilbene derivatives as a case study. In particular, we show that the presence of multiple competing and subtle structural factors can combine in unexpected ways to control quantum transport in these molecules. Our results clarify the reasons for previous widely varying and often contradictory reports on charge-transport in stilbene derivatives, and highlight the need for refined multidimensional structure-property relationships in single molecule electronics.

  PublisherOA PDFDOI

• Rigid side strapped phthalocyanines and bis(phthalonitriles): Synthesis and photophysical properties

  2022-05-02

  preprintSenior author
  PublisherDOI

Recent grants

• New Solution-Processable Phthalocyanine Derivatives with Near-Infrared Absorbing Condensed Phase Morphologies: Application to Organic Solar Cells

  NSF · $326k · 2015–2019

• Development and Application of Dendrimer Disassembly

  NSF · $330k · 2007–2010

Frequent coauthors

• Vladimir V. Tsukruk

  Florida Institute for Human and Machine Cognition

  42 shared

• David Vaknin

  Iowa State University

  30 shared

• O. Villavicencio

  Price Vision Group

  24 shared

• James R. McElhanon

  Sandia National Laboratories

  21 shared

• Kirsten L. Genson

  Purdue University West Lafayette

  19 shared

• Ovette F. Villacencio

  Iowa State University

  18 shared

• Denise M. Junge

  17 shared

• Keshaba Nanda Parida

  Indian Institute of Science Education and Research Thiruvananthapuram

  12 shared

Education

• Ph.D. Chemistry, Division of Chemistry and Chemical Engineering

  California Institute of Technology

  1992

• B.S. Chemistry, Department of Chemistry

  Yale University

  1986