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Dr. Kelling J. Donald
Dr. Kelling J. Donald
Professor of Chemistry
Clarence E. Denoon Jr. Chair in the Natural Sciences
Associate Dean, School of Arts & Sciences

What interactions determine the shapes of molecules? Why is one unexpected isomer more stable relative to more ‘logical' and aesthetically pleasing alternatives? These questions remain interesting, as new molecules are made and assumptions about limitations in chemical bonding are challenged. We ask yet another question. What connections can we identify between structural (isomeric) preferences in molecules and their extended solids? In the Donald lab, our aim is to provide a way in to some of these intriguing fundamental questions. The efficient design of new molecules and materials with desirable properties rely on answers to such basic questions.

We employ a range of theoretical approaches: applying chemical intuition and simple mathematical principles (in pen-and-paper calculations), or reliable computational methods (as available in various ab initio, DFT and other software packages) to tackle problems of interest in structural chemistry across the periodic table.

Professional Experience
Postdoctoral Research: Cornell University; Darmstadt Technical University

“Ouroboros: Heterocycles Closed by Dative σ Bonds and Stabilized by π Delocalization” K. J. Donald, Samuel Gillespie, and Ziad Shafi. Tetrahedron 2019, 75(3), 335-345.

“Bending Ternary Dihalides” Supreeth Prasad, Bernard K. Wittmaack, and K. J. Donald, J. Phys. Chem. A. 2018, 122(46), 9065-9072.

“Planar Pentacoordinate Carbons”.Valentín Vassilev-Galindo, Sudip Pan, K. J. Donald, and Gabriel Merino, Nature Reviews Chemistry 2018, 2(2), 0114. Highlight: Featured on the Journal Cover.

Coordination and Insertion: Competitive Channels for Borylene ReactionsK. J. Donald Ezana Befekadu*, and Supreeth Prasad*, J. Phys. Chem. A.  2017121(46), 8982-8994.

Turn: Weak Interactions and Rotational Barriers in Molecules - Insights from Substituted Butynes. Oluwarotimi Omorodion*, Matthew Bober*, and K. J. Donald J. Phys. Chem. A 2016120(44), 8896-8906.

Dynamical behavior of boron clusters. S. Jalife, L. Liu, S. Pan, J. L. Cabellos, E. Osorio, C. Lu, T. Heine, K. J. Donald and G. Merino Nanoscale20168(40), 17639-17644.

The HgF2 Ionic Switch: A Triumph of Electrostatics against Relativistic Odds. K. J. Donald, William J. Kretz*, Oluwarotimi Omorodion* Chem. Euro. J. 201521(47)16848–16858. Highlights: Designated as Hot Paper.Featured on (inside back) Journal Cover.

Structure, bonding, relativistic effects, and dispersion in the group 12 dihalide (MX2)3 clusters, with lessons from the extended solids. Kelling J. Donald, John Stewart*, Matthew Guarino* Struct. Chem. 2015, 26(5-6), 1179-1195. (Journal Cover).

Cooper, Valentino R., and Kelling J. Donald. "First Principles Predictions of Van Der Waals Bonded Inorganic Crystal Structures: Test Case, HgCl2." Physics Procedia 68 (2015): 25-31. doi:10.1016/j.phpro.2015.07.104.

Weak Interactions as Diagnostic Tools for Inductive Effects. K. J. Donald, Marina Tawfik*, and Brandon Buncher**. J. Phys. Chem. A 2015, 119(16), 3780-3788.

Halogen Bonding: Unifying Perspectives on Organic and Inorganic Cases. Marina Tawfik,* K. J. Donald. J. Phys. Chem. A. 2014, 118(43), 10090-10100.

Stop Rotating! One Substitution Stops B19- Motor. F. Cervantes-Navarro, G. Martínez-Guajardo, E. Osorio, D. Moreno, W. Tiznado, R. Islas, K. J. Donald, and G. Merino, Chem. Comm. 2014, 50, 10680-10682.

The Weak Helps the Strong: Sigma Gaps and the Stability of MF4•Base Complexes. K. J. Donald and Marina Tawfik,* J. Phys. Chem. A. 2013, 117(51), 14176–14183.

Osorio, Edison, Alejandro Vasquez, Elizabeth Florez, Fanor Mondragon, Keilling J. Donald, and William Tiznado. "Theoretical Design of Stable Small Aluminium–magnesium Binary Clusters." Physical Chemistry, Chemical Physics 15 (2013): 2222-229. doi:10.1039/c2cp42015e.

Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7 Clusters. M. Contreras, Edison Osorio, F. Ferraro, G. Puga, K. J. Donald, J. G. Harrison, G. Merino, and W. Tiznado Chemistry – A Euro. J.: 2013, 19(6), 2305-2310. (Designation: Very Important Paper).

Plane and Simple: Planar Tetracoordinate Carbon Centers in Small Molecules.

C. Crigger,* B. K. Wittmaack,* M. Tawfik, G. Merino, K. J. Donald, Phys. Chem. Chem. Phys., 2012, 14, 14775-14783.

Planar Pentacoordinate Carbon in Heptaatomic Clusters

A. C. Castro, G. Guajardo, T. Johnson, J. M. Ugalde, Y. Wu, J. M. Mercero, Heine, T., K. J. Donald, G. Merino, Phys. Chem. Chem. Phys. 2012, 14, 14764-14768.

Halogen Bonding in DNA Base Pairs.

A. J. Parker,* J. Stewart,* K. J. Donald, C. A. Parish, J. Amer. Chem. Soc.. 2012, 134, 5165-5172.

Structure and stability of the Si4Lin (n = 1–7) binary clusters.

E. Osorio, V. Villalobos, J. C. Santos, K. J. Donald, G. Merino, W. Tiznado, Chem. Phys. Lett. 2012, 522, 67-71.

Charge Saturation and Neutral Substitutions in Halomethanes and their Group 14 Analogues.

B. K., Wittmaack,* C., Crigger,* M., Guarino,* K. J. Donald, J. Phys. Chem. A., 2011, 115, 8743-8753.

Stabilizing Carbon-Lithium Stars.

N., Perez-Peralta, M., Contreras, W., Tiznado, J., Stewart,* K. J., Donald, G. Merino Phys. Chem. Chem. Phys. 2011, 13, 12975-12980.

Predicting the Relative Stability of Simple vs. Ansa-Sandwich Systems Across Groups: Structure, Bonding, and (In)stability in Tris(sandwich)benzene Complexes.

K. J. Donald, M., Bober* Chem. Euro. J., 2011, 17, 1936-1945.

Shorter Still: Compressing C−C Single Bonds

Gerardo Martinez-Guajardo, Kelling J. Donald, Bernard K. Wittmaack*, Miguel Angel Vazquez, and Gabriel Merino

Organic Letters 2010, 12 (18), pp 4058–4061.

Tuning σ-holes: Charge Redistribution in the Heavy (Group 14) Analogues of Simple and Mixed Halomethanes Can Impose Strong Propensities for Halogen Bonding

Kelling J. Donald, Bernard K. Wittmaack,* Chad Crigger* J. Phys. Chem. A, 2010, 2010, 114 (26), pp 7213–7222

Radical Bonding: Structure and Stability of Bis(Phenalenyl) Complexes of Divalent Metals from across the Periodic Table.

Smaranda Craciun*, Kelling J. Donald Inorganic Chemistry, 2009, 48(13), 5810-5819.

Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20 Case Study.

Erick Cerpa, Andreas Krapp, Roberto Flores-Moreno, Kelling J. Donald, Gabriel Merino Chemistry - A European Journal: 2009, 15(8), 1985 - 1990.

Group 12 Dihalides: Structural Predilections from Gases to Solids.

K.J. Donald, M. Hargittai, R. Hoffmann Chemistry - A European Journal: 2009, 15(1), 158-177.

Pentadienyl Complexes of Alkali Metals: Structure and Bonding

E. Cerpa, F. J. Tenorio, M. Contreras, M. Villanueva, H. I. Beltrán, T. Heine, K. J. Donald, and G. Merino Organometallics 2008, 27 (5), 827-833.

The Many Ways To Have a Quintuple Bond.

G. Merino, K. J. Donald, J. D'Acchioli, R. Hoffmann. J. Am. Chem. Soc. 2007, 129(49), 15295-15302.

K. J. Donald "Electronic Compressibility and Polarizability: Origins of a Correlation." J. Phys. Chem. A  2006, 110(6), 2283-2289.

Ph.D., University of the West Indies (Mona)
Contact Information
C-206 Gottwald Center for the Sciences
(804) 289-8418
(804) 289-8818 (Fax)
Areas of Expertise
Theoretical and Computational Chemistry