Embedded Files
Upcoming:
56. Flat Crown Ethers - A Theoretical Revisit (2024 - in preparation).
Publications in Peer-Reviewed International Journals:
55. V. S. Thimmakondu*, Correspondence on “Beyond the Dimer and Trimer: Tetraspiro[2.1.25.1.29.1.213.13]hexadecane-1,3,5,7-tetraone – the Cyclic Tetramer of Carbonylcyclopropane”, Chem. Eur. J. 2024, e202401891. DOI: https://doi.org/10.1002/chem.202401891
54. S. Shajan, K. Thirunavukkarasu*, V. Chandrasekaran, V. S. Thimmakondu*, K. Thirumoorthy*, FeC4H2^2+ Encompassing Planar Tetracoordinate Iron: Structure and Bonding Patterns, Atoms 2024, 12(2), 11; https://doi.org/10.3390/atoms12020011
53. T. Roy, S. Satpati, A. Sinjari, A. Anoop, V. S. Thimmakondu*, S. Ghosal*, Energetic and Spectroscopic Properties of Astrophysically Relevant MgC4H Radicals Using High Level Ab Initio Calculations, J. Phys. Chem. A 2024, 128, 1466−147.
52. N. Job, V. Chandrasekaran, V. S. Thimmakondu*, K. Thirumoorthy*, Theoretical Studies on the Isomerization Kinetics of Low-Lying Isomers of SiC4H2 System, J. Phys. Chem. A 2024, 128, 73−80. DOI: https://doi.org/10.1021/acs.jpca.3c05658.
51. V. S. Thimmakondu* and A. Karton*, CCSD(T) Rotational Constants for Challenging C5H2 Isomers — A Comparison between Theory and Experiment, Molecules, 2023, 28(18), 6537. DOI: https://doi.org/10.3390/molecules28186537
50. S. Satpati, T. Roy, A. Anoop, V. S. Thimmakondu*, S. Ghosal*, Energetic and Spectroscopic Properties of the Low-Lying Isomers of C5H: A High-Level Ab Initio Study, Atoms, 2023, 11(9), 115. DOI: https://doi.org/10.3390/atoms11090115
49. D. Inostroza, L. Leyva-Parra, O. Yañez, A. L. Cooksy, V. S. Thimmakondu*, and W. Tiznado*, Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach, Chemistry, 2023, 5(3), 1535-1545. DOI: https://doi.org/10.3390/chemistry5030105
48. S. Satpati, T. Roy, S. Giri, A. Anoop, V. S. Thimmakondu, and S. Ghosal*, Structure and Bonding Patterns in C5H4 isomers: Pyramidane, Planar Tetracoordinate Carbon, and Spiro molecules, Atoms, 2023, 11(6), 96 . DOI: https://doi.org/10.3390/atoms11060096
47. A. H. Malhan, V. S. Thimmakondu*, and K. Thirumoorthy*, Five Bonds to Carbon through Tri-Coordination in Al3C3−/0 , Chemistry, 2023, 5, 1113-1123. DOI: https://doi.org/10.3390/chemistry5020076
46. N. Job, V. S. Thimmakondu*, and K. Thirumoorthy*, In Silico Drug Design and Analysis of Dual Amyloid-Beta and Tau Protein-Aggregation Inhibitors for Alzheimer’s Disease Treatment, Molecules, 2023, 38 (3), 1388. DOI: https://doi.org/10.3390/molecules28031388
45. D. Inostroza, L. Leyva-Parra*, O. Yañez, J. César Cruz, J. Garza-Olguin, V. Garcia, V. S. Thimmakondu, M. L. Ceron, and W. Tiznado*, Si6C18: A Bispentalene Derivative with Two Planar Tetracoordinate Carbons, Int. J. Quantum Chem. 2023,123 (1), e27008.
44. D. Inostroza, L. Leyva-Parra, A. Vasquez, J. Contreras-García, Z. -H Cui, S. Pan*, V. S. Thimmakondu*, and W. Tiznado*, E6C15 (E= Si-Pb): Polycyclic Aromatic Compounds with Three planar Tetracoordinate Carbons, Chem. Commun., 2022, 58, 13075-13078.
DOI: https://doi.org/10.1039/D2CC04915E
Selected for the Themed Collection of Chemical Communications HOT Articles in 2022
43. P. Sarkar, K. Thirumoorthy, A. Anoop*, and V. S. Thimmakondu*, Planar pentacoordinate carbon in [XC7H2]2+ (X = Be and Mg) and its derivatives, Phys. Chem. Chem. Phys. 2022, 24, 27606-27611 . DOI: https://doi.org/10.1039/D2CP03299F
42. A. H. Malhan, S. Sobinson, N. Job, S. Shajan, S. P. Mohanty, V. S. Thimmakondu, and K. Thirumoorthy*, Al2C4H2 Isomers with the Planar Tetracoordinate Carbon (ptC)/Aluminum (ptAl), Atoms, 2022, 10(4), 112. DOI: https://doi.org/10.3390/atoms10040112
41. S. Shajan, J.-C. Guo, A. Sinjari, K. Thirumoorthy, V. S. Thimmakondu*, Pentacoordinate Carbon Atoms in a Ferrocene Dication Derivative—[Fe(Si2-η5-C5H2)2]2+, Chemistry, 2022, 4(4), 1092-1100. DOI: https://doi.org/10.3390/chemistry4040074
40. T. Roy, V. S. Thimmakondu*, and S. Ghosal*, New Carbenes and Cyclic Allenes Below Experimentally Known 1-azulenylcarbene, ACS Omega, 2022, 34, 30149–30160. DOI:https://doi.org/10.1021/acsomega.2c03224
39. S. Panda, D. Sivadasan, N. Job, A. Sinjari, K. Thirumoorthy, A. Anoop, and V. S. Thimmakondu*, Why MgC3H Isomers Are Missing in the Interstellar Medium?, J. Phys. Chem. A, 2022, 126, 4465-4475. DOI: https://doi.org/10.1021/acs.jpca.2c02220
38. T. Roy, S. Satpati, V. S. Thimmakondu*, and S. Ghosal*, Theoretical Investigation on C11H8 Bicyclic Carbene and Allene Isomers, Frontiers in Physics, 2022, 10, 1-12. DOI: https://doi.org/10.3389/fphy.2022.907466
37. V. S. Thimmakondu*, A. Sinjari, D. Inostroza, P. Vairaprakash, K. Thirumoorthy, S. Roy, A. Anoop*, and W. Tiznado*, Why an integrated approach between search algorithms and chemical intuition is necessary?, Phys. Chem. Chem. Phys. 2022, 24, 11680-11686.
36. A. Karton and V. S. Thimmakondu*, From Molecules with A Planar Tetracoordinate Carbon to an Astronomically Known C5H2 Carbene, J. Phys. Chem. A, 2022, 126, 2561-2568. DOI: https://doi.org/10.1021/acs.jpca.2c01261.
35. B. Mishra, P. Ballaney, G. Saha, A. Shinde, S. Banerjee, V. S. Thimmakondu, and R. Aduri*, An In Silico discovery of potential 3CL protease inhibitors of SARS-CoV-2 based upon inactivation of the cysteine 145-Histidine 41 catalytic dyad, J. Biomol. Struct. Dyn., 2022, 1-20. DOI: 10.1080/07391102.2022.2047108
34. M. Khatun, S. Roy, S. Giri, A. Anoop*, and V. S. Thimmakondu*, BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom, Atoms, 2021, 9 (4), 89. DOI: https://doi.org/10.3390/atoms9040089
33. S. Roy, K. Thirumoorthy, U. K. Padidela, P. Vairaprakash, A. Anoop*, and V. S. Thimmakondu*, Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - A Theoretical Study, ChemistrySelect, 2021, 6, 8782-8790. DOI:10.1002/slct.202102317.
32. L. K. Thulasiraman, V. S. Thimmakondu*, S. Nagarajan, and R. Natarajan*, Corrosion inhibitive evaluation and DFT Studies of 2-(Furan-2-yl)-4,5-Diphenyl-1H-imidazole on mild steel at 1.0M HCl, J. Indian Chem. Soc., 2021, 98, 100121. DOI: https://doi.org/10.1016/j.jics.2021.100121
31. T. Roy, S. Ghosal*, and V. S. Thimmakondu*, Six Low-Lying Isomers of C11H8 Are Unidentified in the Laboratory - A Theoretical Study, J. Phys. Chem. A, 2021, 125, 4352-4364. DOI: https://doi.org/10.1021/acs.jpca.1c02247
30. N. Job, M. Khatun, K. Thirumoorthy, S. Sankhar Reddy CH, V. Chandrasekaran, A. Anoop*, and V. S. Thimmakondu*, CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom, Atoms, 2021, 9, 24. DOI: https://doi.org/10.3390/atoms9020024
29. K. Thirumoorthy, V. Chandrasekaran, A. L. Cooksy, and V. S. Thimmakondu*, Kinetic Stability of Si2C5H2 Isomer with a Planar Tetracoordinate Carbon Atom, Chemistry, 2021, 3, 13-27. DOI: https://doi.org/10.3390/chemistry3010002.
28. R. Rajmohan, P. Prathyusha, J. Maheswari, V. S. Thimmakondu*, P. Vairaprakash*, and A. Arumugam*, Accessing a key intermediate for sub(oxa)porphyrins from a sustainable raw-material – Cashew apple bagasse, Ind Crops Prod, 2021, 159, 113081. DOI: https://doi.org/10.1016/j.indcrop.2020.113081
27. K. Thirumoorthy and V. S. Thimmakondu*, Flat crown ethers with planar tetracoordinate carbon atoms, Int. J. Quantum Chem., 2021, 121, e26479. DOI: https://doi.org/10.1002/qua.26479.
26. A. P. Pandey, U. K. Padidela, L. K. Thulasiraman, R. Sethu, P. Vairaprakash, and V. S. Thimmakondu*, MgC6H2 Isomers - Potential Candidates for Laboratory and Radioastronomical Studies, J. Phys. Chem. A, 2020, 124, 7518-7525. DOI: https://doi.org/10.1021/acs.jpca.0c06401
This paper received a CAS Registry Innovator Certificate from ACS leading to the identification of 4 novel compounds, each resulting in the addition of a unique CAS Registry Number® to the CAS content collection.
25. V. S. Thimmakondu*, MgC2H2 isomers - Simple pentaatomic molecules missing in the laboratory, Chem. Phys. 2020, 538, 110899. DOI: https://doi.org/10.1016/j.chemphys.2020.110899
24. K. Thirumoorthy, A. L. Cooksy, and V. S. Thimmakondu*, Si2C5H2 isomers – search algorithms versus chemical intuition, Phys. Chem. Chem. Phys. 2020, 22, 5865–5872. DOI: https://doi.org/10.1039/C9CP06145B
23. N. Job, A. Karton, K. Thirumoorthy, A. L. Cooksy, and V. S. Thimmakondu*, Theoretical studies of SiC4H2 isomers delineate three low-lying silylidenes are missing in the laboratory, J. Phys. Chem. A, 2020, 124, 987–1002. DOI: https://doi.org/10.1021/acs.jpca.9b11742
This paper received a CAS Registry Innovator Certificate from ACS leading to the identification of 5 novel compounds, each resulting in the addition of a unique CAS Registry Number® to the CAS content collection.
22. K. Thirumoorthy, M. Viji, A. P. Pandey, T. Netke, B. Sekar, G. Yadav, S. Deshpande, and V. S. Thimmakondu*, Many unknowns below or close to the experimentally known cumulene carbene – A case study of C9H2 isomers, Chem. Phys. 2019, 527, 110496. DOI: https://doi.org/10.1016/j.chemphys.2019.110496
This paper received a CAS Registry Innovator Certificate from ACS leading to the identification of 22 novel compounds, each resulting in the addition of a unique CAS Registry Number® to the CAS content collection.
21. V. S. Thimmakondu*, Comment on Exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons, Chem. Comm. 2019, 55, 12719–12720. DOI: https://doi.org/10.1039/C9CC04639A
20. V. S. Thimmakondu*, I. Ulusoy, A. K. Wilson, and A. Karton, Theoretical studies of two key low-lying carbenes of C5H2 missing in the laboratory, J. Phys. Chem. A 2019, 123, 6618–6627. DOI: https://doi.org/10.1021/acs.jpca.9b06036
19. V. S. Thimmakondu* and K. Thirumoorthy, Si3C2H2 isomers with a planar tetracoordinate carbon or silicon atom(s), Comput. Theoret. Chem. 2019, 1157, 40–46. DOI: https://doi.org/10.1016/j.comptc.2019.04.009
18. K. Thirumoorthy, A. Karton*, and V. S. Thimmakondu*, From high-energy C7H2 isomers with a planar tetracoordinate carbon atom to an experimentally known carbene, J. Phys. Chem. A, 2018, 122, 9054–9064. DOI: 10.1021/acs.jpca.8b08809
17. A. Karton* and V. S. Thimmakondu, CCSDT(Q)/CBS thermochemistry for the D5h --> D10h isomerization in the C10 carbon cluster: Getting the right answer for the right reason, Chem. Phys. Lett. 2018, 706, 19–23. DOI: https://doi.org/10.1016/j.cplett.2018.05.062
16. V. S. Thimmakondu* and A. Karton*, The quest for the carbene bent-pentadiynylidene isomer of C5H2, Chem. Phys. 2018, 515, 411–417. DOI: https://doi.org/10.1016/j.chemphys.2018.04.023
15. V. S. Thimmakondu* and A. Karton*, Energetic and spectroscopic properties of the lowlying C7H2 isomers: a high-level ab initio perspective, Phys. Chem. Chem. Phys. 2017, 19, 17685–17697. This article has been selected for the themed collection of 2017 PCCP HOT Articles. DOI: https://doi.org/10.1039/C7CP02848B
14. V. S. Thimmakondu* and B. Sekar, Is the bonding cumulenic or polyacetylenic in nonatetraynylidene? Comput. Theoret. Chem. 2017, 1101, 1–7. DOI: https://doi.org/10.1016/j.comptc.2016.12.015
13. X. Zhang, S. P. Sander, L. Cheng, V. S. Thimmakondu, and J. F. Stanton, Matrix-isolated infrared absorption spectrum of CH2BrOO radical, Chem. Phys. Lett. 2016, 657, 131–134. DOI: https://doi.org/10.1016/j.cplett.2016.05.060
12. V. S. Thimmakondu*, The equilibrium geometries of heptatriynylidene, cyclohepta-1,2,3,4-tetraen-6-yne, and heptahexaenylidene, Comput. Theoret. Chem. 2016, 1079, 1–10. DOI: https://doi.org/10.1016/j.comptc.2016.01.009
11. X. Zhang, S. P. Sander, L. Cheng, V. S. Thimmakondu, and J. F. Stanton, Matrix-isolated infrared absorption spectrum of CH2IOO radical, J. Phys. Chem. A, 2016, 120, 260–265. DOI: https://doi.org/10.1021/acs.jpca.5b12143
10. J. Fulara, A. Nagy, K. Filipkowski, V. S. Thimmakondu, J. F. Stanton, and J. P. Maier, Electronic transitions of C6H4+ isomers: Neon matrix and theoretical studies, J. Phys. Chem. A, 2013, 117, 13605–13615. DOI: https://doi.org/10.1021/jp407566h
9. A. M. Nolan, B. K. Amberger, B. J. Esselman, V. S. Thimmakondu, J. F. Stanton, R. C. Woods, and R. J. McMahon, Carbonyl diazide, OC(N3)2: Synthesis, purification, and IR spectrum, Inorg. Chem. 2012, 51, 9846–9851. DOI: https://doi.org/10.1021/ic301270b
8. T. S. Venkatesan*, S. G. Ramesh*, Z. Lan, and W. Domcke*, Theoretical analysis of photoinduced H-atom elimination in thiophenol, J. Chem. Phys. 2012, 136, 174312–16. DOI: https://doi.org/10.1063/1.4709608
7. T. S. Venkatesan, S. Mahapatra*, H. Köppel, and L. S. Cederbaum, On the Jahn- Teller and pseudo-Jahn-Teller effects in the photoelectron spectrum of cyclopropane, J. Mol. Struc. 2007, 838, 100–106. DOI: https://doi.org/10.1016/j.molstruc.2007.01.007
6. V. Sivaranjana Reddy, T. S. Venkatesan, and S. Mahapatra*, Vibronic interactions in the photodetachment spectroscopy of phenide anion, J. Chem. Phys. 2007, 126, 074306–14. DOI: https://doi.org/10.1063/1.2434978
5. T. S. Venkatesan, S. Mahapatra*, H. -D. Meyer, H. Köppel*, and L. S. Cederbaum, Multimode Jahn-Teller and pseudo-Jahn-Teller interactions in the cyclopropane radical cation: complex vibronic spectra and non-radiative decay dynamics, J. Phys. Chem. A, 2007, 111, 1746–1761. DOI: https://doi.org/10.1021/jp0668347
4. R. R. Kumar, T. S. Venkatesan, and S. Mahapatra*, Multistate and multimode vibronic dynamics: The Jahn-Teller and pseudo-Jahn-Teller effects in the ethane radical cation, Chem. Phys. 2006, 329, 76–89. DOI: https://doi.org/10.1016/j.chemphys.2006.06.001
3. T. S. Venkatesan, K. Deepika, and S. Mahapatra*, The Jahn-Teller and pseudo-Jahn-Teller effects in the anion photoelectron spectroscopy of B3 cluster, J. Comput. Chem. 2006, 27, 1093–1100. DOI: https://doi.org/10.1002/jcc.20423
2. T. S. Venkatesan and S. Mahapatra*, Exploring the Jahn-Teller and pseudo-Jahn-Teller conical intersections in the ethane radical cation, J. Chem. Phys. 2005, 123, 114308–13. DOI: https://doi.org/10.1063/1.2032927
1. T. S. Venkatesan, S. Mahapatra*, L. S. Cederbaum, and H. Köppel*, Theoretical investigation of Jahn-Teller dynamics in the 2E' electronic ground state of the cyclopropane radical cation, J. Phys. Chem. A, 2004, 108, 2256–2267. DOI: 10.1021/jp037468j
Publications in International Conferences:
V. S. Thimmakondu*, Molecules in Laboratory and in Interstellar Space?, 71st International Symposium on Molecular Spectroscopy, June 20-24, 2016 at The University of Illinois at Urbana-Champaign. Abstract id.RH05, DOI: 10.15278/isms.2016.RH05
2. K. Thirumoorthy, A. Karton. N. Job, I. Ulusoy, A. L. Cooksy, and V. S. Thimmakondu*, Too Many Unknown Molecules in the Laboratory, 2021 International Symposium on Molecular Spectroscopy (Virtual): June 21-25. DOI:10.15278/isms.2021.WE02
3. V. S. Thimmakondu*, Automated Search Algorithms for Structural Isomerism: The Pros and Cons, 2022 International Symposium on Molecular Spectroscopy: June 20-24. Talk link : https://mediaspace.illinois.edu/media/t/1_9k739ycc
4. A. Sinjari, T. Roy, S. Ghosal, V. S. Thimmakondu*, Computational Studies of MgC4H Isomers, 2022 International Symposium on Molecular Spectroscopy: June 20-24. Talk link: https://mediaspace.illinois.edu/media/t/1_wmgjiouy
Publications in Book Chapters:
1. T. S. Venkatesan, R. R. Kumar, V. Sivaranjana Reddy, and S. Mahapatra*, Vibronic dynamics of organic hydrocarbons and radicals, in: Atomic structure and collision processes, Eds. Man Mohan, Narosa publishers, New Delhi, Pg. 2010, 189–196.
Preprints:
Preprints:
6. D. Inostroza, L. Leyva-Parra, O. Yañez, A. L. Cooksy, V. S. Thimmakondu*, and W. Tiznado*, Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach, 2023.
5. Diego Inostroza, Luis Leyva-Parra*, Osvaldo Yañez, J. César Cruz, Jorge Garza-Olguin, Victor Garcia, Venkatesan Thimmakondu, William Tiznado*, Si6C18: A Bispentalene Derivative with Two Planar Tetracoordinate Carbons, Authorea. June 01, 2022.
4. V. S. Thimmakondu*, Hypervalent Carbon Atoms in a Ferrocene Dication Derivative - [Fe(Si2C5H2)2]2+, ChemRxiv, 2021.
3. T. Roy, S. Ghosal*, and V. S. Thimmakondu*, Six Low-Lying Isomers of C11H8 Are Unidentified in the Laboratory - A Theoretical Study, ChemRxiv, 2021.
2. K. Thirumoorthy, U. K. Padidela, P. Vairaprakash, and V. S. Thimmakondu*, Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - A Theoretical Study, ChemRxiv, 2021.
1. V. S. Thimmakondu* and K. Thirumoorthy, Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms, ChemRxiv, 2020.
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