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Faculty and Staff Research Publications: Manoharan, Mariappan

This guide provides information on the publications of Bethune-Cookman University Faculty, Administration, and Staff.

Selected Publications

1. P. W. Peterson1, N. Shevshenko1, B. Breiner, M. Manoharan, F. Lufti, J. Delaune, M. Kingsley, J. Rubin, K. Kovnir, and I. V. Alabugin, Orbital Crossings Activated Through Electron Injection: Opening Communication between Orbital Overlaps, J. Am. Chem. Chem. (in press).

2. I. V. Alabugin, S. Bresch and M. Manoharan, Expanding the Bent’s Rule Beyond Carbon. Hybridization Trends for Main Group Elements: More than Electronegativity. J. Phys. Chem. A. 2014, 118, 3663.

3. S. Mondal,  R. Mohamed, M. Manoharan, H. Phan and I. V. Alabugin, Drawing from Pool of Radicals for the Design of Selective Enyne Cyclizations. Org. Lett. 2013, 15, 5650.

4. C. A.H. Aguilara, J. Narayanan, M. Manoharan,  T. Pandiyan, A Much-Needed Mechanism and Reaction Rate for the Oxidation of Phenols with ClO2: A Joint Experimental and Computational Study. Aus. J. Chem.  2013, 66, 814.

5. K. M. Anderson, A. Esadze, M. Manoharan, R. Brüschweiler, D. G. Gorenstein, and J. Iwahara, Direct Observation of the Ion-Pair Dynamics at a Protein−DNA Interface by NMR Spectroscopy. J. Am. Chem. Soc., 2013, 135, 3613.

6. D. V. Vidhani, J. W. Cran, M. E. Krafft, M. Manoharan, and I. V. Alabugin, Gold(I)-Catalyzed Claisen Rearrangement of Allenyl Vinyl Ethers: Missing Transition States Revealed through Evolution of Aromaticity, Au(I) as an Oxophilic Lewis Acid, and Lower Energy Barriers from a High Energy Complex. J. Org. Chem. 201378, 2059.

7. K. Gilmore and M. Manoharan, J. I-. C. Wu, P.v.R. Schleyer, I. V. Alabugin, Aromatic Transition States in Non-Pericyclic Reactions: Anionic 5-Endo Cyclizations as Aborted Sigmatropic Shifts. J. Am. Chem. Soc. 2012, 134, 10584.

8. I. V. Alabugin, K. Gilmore and M. Manoharan, Rules for Anionic and Radical Anionic Ring-Closure of Alkynes. J. Am. Chem. Soc. 2011, 133, 12608.

9. I. V. Alabugin, R. Pal, R. J. Clark and M. Manoharan, Anionic Oxy-Cope Rearrangements of 1,5-Hexadiyn-3,4-olates: Can Dissociative Transition State “Cope” with Steric Repulsion? From Fragmentations to Substitution-Controlled Diverging Cascades Forming Cyclobutene and Cyclopentenone Products through a Common Bis-allenic Intermediate. J. Org. Chem.2010, 75, 8689.

10. S. F.Vasilevsky, T. F. Mikhailovskaya, V. I. Mamatyuk, G. A. Bogdanchikov, M. Manoharan, I. V. Alabugin, Tuning Selectivity of Anionic Cyclizations: Competition between 5-Exo and 6-Endo-dig Closures of Hydrazides of o-Acetylenyl Benzoic Acids and Based-catalyzed Fragmentation/Recyclization of the Initial 5-Exo-Dig Products, J. Org. Chem. 2009, 74, 8106.

11. I.V. Alabugin, G. Gilmore, S. Patil, M. Manoharan and I. Ghiviriga, Radical Cascade Transformations of Tris-(o-aryleneethynylenes) into Substituted Benzo[a]indeno[2,1-c]fluorenes J. Am. Chem. Soc. 2008, 130, 11535.

12. I.V. Alabugin, V. Tymokhin, J. Abrams,  M. Manoharan, R. Abrams and I. Ghiviriga. In Search of Efficient 5-Endo-dig Cyclization of a Carbon-Centered Radical:  40 Years from a Prediction to Another Success for the Baldwin Rules. J. Am. Chem. Soc. 2008, 130, 10984.

13. I. V. Alabugin, B. Breiner and M. Manoharan, Clycloaromatization Reactions: the Testing Ground for Theory and Experiment. Adv. Phys. Org. Chem. 2007, 42, 1.

14. I. V. Alabugin, M. Manoharan, M. Buck and R. J. Clark, Substituted Anilines: The Tug-Off-War between Pyramidalization Resonance Inside and Outside of Crystal Cavities. J. Mol. Struct. (Theochem) 2007, 813, 21.

15. I. V. Alabugin and M. Manoharan Rehybridization as a General Mechanism for Maximizing Chemical and Supramolecular Bonding and a Driving Force for Chemical Reactions. J. Comp. Chem. 2007, 28, 373. Special issue “Chemical Bonding after 90 Years”.

16. F. C. Pickard IV, R. L. Shepherd, A. E. Gillis, M. E. Dunn, S. Feldgus, K. N. Kirschner, G. C. Shields, M. Manoharan and I. V. Alabugin, Ortho-Effect in the Bergman Cyclization: Electronic and Steric Effects in Hydrogen Abstraction by 1-Substituted Naphthalene 5,8-Diradicals. J. Phys. Chem. A, 2006, 110, 2517.

17. T. A. Zeidan, S. V. Kovalenko, M. Manoharan and I. V. Alabugin Ortho-Effect in the Bergman Cyclization: Steric Acceleration by Acceptor Substituents, J. Org. Chem. 2006, 71, 962.

18. T. A. Zeidan, M. Manoharan and I. V. Alabugin, Ortho-Effect in the Bergman Cyclization: Interception of p-Benzyne Intermediate by Intramolecular Hydrogen Abstraction, J. Org. Chem.2006, 71, 954.

19. I. V. Alabugin and M. Manoharan, Thermodynamic and Strain Effects in the Competition Between 5-Exo-dig and 6-Endo-Dig Cyclizations of Vinyl and Aryl Radicals, J. Am. Chem. Soc. 2005, 127, 12583.

20. I. V. Alabugin and M. Manoharan, 5-Endo-Dig Radical Cyclizations – “The Poor Cousins” of the Radical Cyclizations Family, J. Am. Chem. Soc. 2005, 127, 9534


Other Scholarly Activities:

  • Mentors at least two undergraduate research students a year during the regular semesters.
  • Motivates both Chemistry & Biology students to apply for various summer internships. Every year, one or two students have been successful in getting NSF-REU fellowship.
  • Most of the research are being performed with a few BCU students during the summer in collaboration with FSU Chemistry faculty and so students have an opportunity to learn efficient techniques at FSU.
  • Reviews a number of research papers from Journal of Organic Chemistry (ACS), Theoretical Computational Chemistry (Elsevier), Canadian Journal of Chemistry, Ethiyopean Journal of Chemistry, Polyhedron etc.
  • Reviews a number of Ph.D. thesis which mostly comes from Universities in India.

Library Tags

Tags:  SchoolofSEM  curefacultymentor2017

Mariappan Manoharan, Ph.D


Assistant Professor  Natural Sciences, College of Science, Engineering and Mathematics

2017 Faculty Cure Mentor

Office Location: John O. Gross Science Hall/School of Science and Mathematics Room #226
Office Phone: 386-481-2692
Email Address:

 Education & Research Experience:

  • Sr. Lab Teaching Specialist, Florida State University, Florida
  • Postdoctoral Research Associate, Florida State University, Florida
  • Postdoctoral Fellow, Arizona State University and University of Georgia
  • Visiting Postdoctoral Fellow, Free University of Brussels, Belgium
  • Research Associate, University of Hyderabad, India
  • Ph.D. (Computational Organic Chemistry), Bharathidasan University, India
  • M.S. (Chemistry), Bharathidasan University, India
  • B.S. (Chemistry), Madurai Kamaraj University, India

 Current research interests:

Computational Organic Chemistry:

  • The structure-activity relationship of organic, inorganic and biological molecules 
  • Understanding the electronic properties and reactivity of fullerenes and their derivatives by computations. 
  • Computational explorations on the molecular electronic materials.
  • Design of novel enediynes and their cyclizations for anti-tumor drugs and materials applications.
  • Dicovering new "radical cyclizations" of alkyne derivatives.
  • Molecular dynamics and QM/MM simulations for DNA cleaving activity of enediyne antitumor agents. 
  • Exploring NMR properties of model proteins by DFT technique.
  • The ultimate goal of my research is to explore various chemistry concepts to hard-core drug designing and other electronic materials applications which illuminate the universe fabulously.

ResearchGate Page:

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Many of the articles listed on this page can be downloaded from Dr. Manoharan's ResearchGate page.