Dr. Ranganathan Subramanian

Dr. Ranganathan Subramanian Associate Professor Ph.D, Wesleyan University, Middletown, CT Ph: +91-6115-233 094 ranga[*AT]iitp.ac.in Research Areas : Spectroscopy, Computational, Instrumentation development, Physical Chemistry Ph.D Students : Samiyara Begum Jagannath Pal Biswadeep Bomzon Kanika guleria Suresh Tiwari Arnab Patla Professional Experience : Postdoctoral Associate University of Arizona Postdoctoral Associate Tulane University Visiting Assistant Professor New College of Florida Member of Professional bodies : American Chemical Society Life member of Chemical Research Society of India Life member of the Indian Planetary Science Association. Conferences : Theoretical investigation of nurture of hydrogen bond and its cooperativity in water clusters. Department of Chemistry, NIT Patna, Patna. India. (Departmental Talk). Resource person in the DST-SERB Sponsored High-End Workshop (KARYASHALA) on Computational Chemistry and Molecular Design, Department of Chemistry, Veer Bahadur Purvanchal University, Jaunpur, India. Theoretical determination of environmental assessing properties of oxygenated hydrofluorocarbons, 19th Theoretical Chemistry Symposium (TCS 2024), December 2023. 4th Indian Planetary Science Conference (IPSC-2023) at Physical Research Laboratory, Ahmedabad, on Thermodynamic and Optical properties of water clusters at various temperatures and pressures and implications for atmospheric chemistry, Invited Talk. 59th Annual Convention of Chemists and International Conference on Recent Trends in Chemical Sciences, Molecular Clusters of Water with implications in atmospheric chemistry, and cooperativity of hydrogen bonds, Invited Talk. Computational Chemistry applied to Atmospheric Science, Centre for Advanced Computational Chemistry Studies, New Delhi, India.(Invited Talk). A computational study of the mechanism and kinetics of the reaction of 4-Hydroxy-2-Pentanone (4H2P) with OH Radicals, 29th CRSI National Symposium in Chemistry & CRSI-ACS Symposium series in Chemistry, June 2022. Theoretical Study of mechanisms and kinetics of reactions of O(3P) atom with alkyl hydroperoxides (ROOH) where (R = Me & Et), 17th Theoretical Chemistry Symposium (TCS 2021), December 2021. A Computational Investigation of Mechanism and Kinetics of Hydrogen Abstraction Reactions of Fluorinated Esters CFx H3-xCF2C(O)OCH3 (where x = 2,3) with OH Radical and fate of Haloalkoxy Radicals, National Conference on Molecular Modelling and Simulations (NCMMS 2022), March 2022. Process Optimization by Spectroscopy and Spectrometry, International Conference on Molecular Structure & Instrumental Approaches (ICMSI – 2020), November 2020. Theoretical Study of Structural and Optical properties of Li+ (H2O)n Clusters, 16th Indian Theoretical Chemistry Symposium, BITS Pilani, February 2019. Theoretical Study of Hydrogen Abstraction in Gas Phase Reaction of N (2D) + HOX (Cl, Br), 16th Indian Theoretical Chemistry Symposium, BITS Pilani, February 2019. Theoretical Investigation of N(4S) + HOX ( Cl ,Br ) Reaction, 15th Indian Theoretical Chemistry Symposium, Hyderabad, December 2016. Gas-Phase Linear Ion-Molecule Complexes of OCH+- CO, OCH+- OC, and XCH+-N2 (X=O, S): A Theoretical Analysis, 51st Symposium on Theoretical Chemistry University of Potsdam, Germany, September 2015. SUPERMOLECULAR and SAPT ANALYSIS OF SO2-O2 and SO2-N2 van der WAALS COMPLEXES and ATMOSPHERIC SIGNIFICANCES, 51st Symposium on Theoretical Chemistry University of Potsdam, Germany, September 2015. Ab initio calculations and its Applications in Atmospheric Sciences, for National Science Day, Patna University, February 2015 (Invited Talk) Theoretical Studies on Atmospheric H-abstraction Reaction of Methanol by ClO and BrO Radicals, International Conference on Harnessing Natural Resources for Sustainable Development-Global Trend, January 2014 Theoretical investigation on Energetics and Spectroscopic Properties of Linear Cation Molecule, XCH+-N2 (X=O, S) Complexes in Gas-Phase, The 14th Theoretical Chemistry Symposium, CSIR- NCL, Pune, December 2014 Computational Investigation on Mechanism and Thermochemistry of Chlorine radical Reaction with Tetrahydrofuran in Gas-Phase,Symposium on Theoretical and Computational Chemistry – Frontier and Challenges (STCC-FC), June 2013. Structure and Energies of the O2 and SO2 Complexes: A Theoretical Study, Current Trends in Theoretical Chemistry (CTTC-2013), September 2013. SYNTHESIS OF STRAINED RING COMPOUNDS: PRECURSORS TO SIMPLE DISILYNES VIA MOLECULAR BEAM METHODS, 234th ACS National Meeting, Boston, MA, USA, August 2007. THE STRUCTURE OF ETHYNYLFERROCENE USING MICROWAVE SPECTROSCOPY, International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA. June 2005. GAS PHASE STRUCTURE DETERMINATION OF FERROCENE CARBOXALDEHYDE USING FOURIER TRANSFORM MICROWAVE SPECTROSCOPY, International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA. June 2005. ROTATIONAL SPECTRUM OF THE CYCLOPENTADIENYL NICKEL ALLYL COMPLEX, International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA. June 2004. TORSIONAL ANALYSIS OF 2-BUTYNOL AND 2-PENTYNE., International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA. June 2003. TORSIONAL ANALYSIS OF 2-BUTYNOL, International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA. June 2002. 2-BUTYNOL: TORSIONAL ANALYSIS OF A MOLECULE OF POSSIBLE ASTRONOMICAL INTEREST, Nineteenth Austin Symposium on Molecular Structure, USA. March 2002. FT MICROWAVE STRUCTURE AND NUCLEAR QUADRUPOLE COUPLING ANALYSIS OF SIX ISOTOPOMERS OF THE ARGON-CHLOROCYCLOBUTANE VAN DER WAALS COMPLEX,International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA.June 2001. SEARCHING FOR RADICALS, Northeast Microwave Symposium, UCONN, CT., USA. April 2000. FOURIER TRANSFORM MICROWAVE SPECTROSCOPY OF THE CONFORMERS OF PERFLUOROBUTANE, International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA. June 1998. Publications : Curcumin-Derivatives as Fluorescence-Electrochemical Dual Probe for Ultrasensitive Detections of Picric Acid in Aqueous Media, Anupama Rai, Padma Sharma, Suresh Tiwari, Ranga Subramanian, Sweta Jha. Talanta, (2024), 275, 126113. org/10.1016/j.talanta.2024.126113 Theoretical investigation of the nature of hydrogen bonds and cooperativity effect in methanol-water and ethanol-water clusters, Arnab Patla, Jagannath Pal, Kanika Guleria, Ranga Subramanian, Mol Phys. e2325046 (2024). org/10.1080/00268976.2024.2325046 Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH3SX(O)H (X = C, S) by OH Radicals, Kanika Guleria, and Ranga Subramanian, ACS Earth Space Chem., 2023, 7, 947-959. DOI: 10.1021/acsearthspacechem.3c00063 Thermodynamic and Optical Properties of HCOOH(H2O)n and HCOOH(NH3)(H2O)n-1 Clusters at Various Temperatures and Pressures: A Computational Study, Arnab Patla, Ranga Subramanian, Phys. Chem. Chem. Phys., 2023, 25, 7869–7880. DOI: 10.1039/D2CP03908G Chemically induced crosslinked enhanced emission of carbon polymer dots discerning healthy and cancer cells through pH-dependent tunable photoluminescence, Suman Nayak, Kanika Guleria, Abhik Sen, Subhrajeet Banerjee, Ranga Subramanian, and Prolay Das, Journal of Materials Chemistry B, 2023, 11, 594. DOI: 10.1039/D2TB01836E Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C•(OH)CH3 radical, Kanika Guleria, and Ranga Subramanian, Theoretical Chemistry Accounts, 2022, 141, 77. DOI: 10.1007/s00214-022-02938-x (Special issue; dedicated to Pratim Kumar Chattaraj on his 65th Birthday) Absorption of Volatile Organic Compounds Toluene and Acetaldehyde in Choline Chloride-Based Deep Eutectic Solvents, Sandipa Indra,  Ranga Subramanian, and Snehasis Daschakraborty, J. Phys. Chem. B 2022, 126, 20, 3705. DoI: 10.1021/acs.jpcb.2c00076 Quantum Chemical and Chemical Kinetic Investigation on Hydrogen Abstraction Reactions of CF3CF2C(O)OCH3 and CHF2CF2C(O)OCH3 with OH Radicals and Fate of Haloalkoxy Radicals, Kanika Guleria, and Ranga Subramanian, ACS Earth Space Chem. 2022, 6, 1596. DoI: 10.1021/acsearthspacechem.2c00069. Synthetic utility of biomimicking vanadium bromoperoxidase and n-tetrabutylammonium tribromide (TBATB) in organic synthesis, Md. Belal, Satavisha Sarkar, Ranga Subramanian and Abu T. Khan, Org. Biomol. Chem., 2022, 20, 2562. DoI: 10.1039/D1OB02421C Theoretical study of mechanisms and kinetics of reactions of the O(3P) atom with alkyl hydroperoxides (ROOH) where (R=CH3 & C2H5), Kanika Guleria, and Ranga Subramanian, Comput. Theor. Chem., 2022, 1208, 113547. DoI: 10.1016/j.comptc.2021.113547 Interaction of volatile organic compounds acetone and toluene with room temperature ionic liquid at the bulk and the liquid-vacuum interface, Sandipa Indra, Ranga Subramanian, and Snehasis Daschakraborty, J. Mol. Liq., 2021, 331, 115608. DoI: 10.1016/j.molliq.2021.115608 Thermodynamic properties of Forming Methanol-Water and Ethanol-Water Clusters at Various Temperatures and Pressures and Implications for Atmospheric Chemistry: A DFT Study, Jagannath Pal, Arnab Patla, and Ranga Subramanian, Chemosphere, 2021, 272, 129846. DoI: 10.1016/j.chemosphere.2021.129846. Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties, Jagannath Pal, Pulagam Sai Teja, Ranga Subramanian, Theor. Chem. Acc. 2020, 139, 173. DOI: 10.1007/s00214-020-02683-z Cyanomethyl Ether as an Orthogonal Participating Group for Stereoselective Synthesis of 1,2-trans-β-O-Glycosides, Mosidur Rahaman Molla, Pradip Das, Kanika Guleria, Ranga Subramanian, Amit Kumar, and Rima Thakur*, J. Org. Chem. 2020, 85(15), 9955–9968. DOI: 10.1021/acs.joc.0c01249 Amplified fluorescence of Mg2+ selective red-light emitting carbon dot in water and direct evaluation of creatine kinase activity, Saptarshi Mandal, Jagannath Pal, Ranga Subramanian, Prolay Das*, Nano Research, 2020, 13(10), 2770-2776. DOI: 10.1007/s12274-020-2927-1 A dielectric and spectrophotometric study of the tautomerization of 2-hydroxypyridine and 2-mercaptopyridine in water, Biswadeep Bomzon, Yashita Khunger, Ranga Subramanian, RSC Advances, 2020, 10, 2389-2395. DOI: 10.1039/C9RA08392H Theoretical studies of hydrogen abstraction from H2X and CH3XH (X = O, S) by trichloromethyl radicals,  Jagannath Pal and Ranga Subramanian,  Phys. Chem. Chem. Phys. , 2019, 21, 6525-6534, DOI: 10.1039/C8CP07677D. Theoretical investigation of N (2D) + HOX (Cl, Br) reaction, Jagannath Pal and Ranga Subramanian, Mol. Phys. , 2018, 117:2, 228-240, DOI: 10.1080/00268976.2018.1508779. Rapid synthesis of polysubstituted phenanthridines from simple aliphatic/aromatic nitriles and iodo arenes via Pd(II) catalyzed domino C–C/C–C/C–N bond formation, Yogesh Jaiswal, Yogesh Kumar, Jagannath Pal, Ranga Subramanian, and Amit Kumar*, Chem. Commun., 2018, 54, 7207, DOI: 10.1039/c8cc03556c. Primary Amide Directed Regioselective ortho-C–H-Arylation of (Aryl)Acetamides, Yogesh Jaiswal, Yogesh Kumar, Rima Thakur Jagannath Pal, Ranga Subramanian, and Amit Kumar*, J. Org. Chem., 2016, 81, 12499–12505, DOI: 10.1021/acs.joc.6b02353. Multicomponent Reactions of Arylglyoxal, 4-Hydroxycoumarin, and Cyclic 1,3-C,N-Binucleophiles: Binucleophile DirectedSynthesis of Fused Five and Six Membered N-Heterocycles. Md.Lokman H. Choudhury*, Richa Mishra, Anoop KumarPanday, Jagannath Pal, Ranga Subramanian, and AjayVerma, Eur. J. Org. Chem. 2017, 10.1002/ejoc.201700115. A theoretical investigation of the energetic and spectroscopic properties of the gas-phase linear proton-bound cation–molecule complexes, XCH+–N2 (X = O, S) , Samiyara Begum and Ranga Subramanian, J MolModel., 2016, 22, DOI: 10.1007/s00894-015-2866-z Disruption of the self-molecular association of pentanol in binary mixtures with alkylbenzoates: a dielectric relaxation spectroscopy study, Samiyara Begum, Abhinay Vardhan, Atul Chaudhary and Ranga Subramanian, RSC Adv., 2016, 6, 1260-1267 DOI: 10.1039/C5RA18716H. Theoretical Studies on Gas-Phase Kinetics and Mechanism of H-abstraction Reaction from Methanol by ClO and BrO Radicals, Samiyara Begum and Ranga Subramanian, RSC Adv., 2015, DOI: 10.1039/C5RA06483J. Bonding and Spectroscopic properties of Complexes of SO2-O2 and SO2-N2 and its atmospheric consequences, Samiyara Begum and Ranga Subramanian, Phys.Chem.Chem.Phys., 2014, 16, 17658 – 17669. DOI: 10.1039/c4cp01084a. Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase, Samiyara Begum and Ranga Subramanian, J Mol Model., 2014, 20:2262. DOI: 10.1007/s00894-014-2262-0. Production of a Slit Skimmer for use in Cold Supersonic Molecular Beams, Ranga Subramanianand Mark Sulkes, Rev. Sci. Instrum. 2008, 79(1), 016101/1 016101/3. High-Resolution Infrared Spectrum of the ν1 band of η5-C5H5NiNO, Chandana Karunatilaka, Ranga Subramanian, Davian Pedroza, Deanne J. Idar, Stephen G. Kukolich, Journal of Physical Chemistry A 2007, 111(28), 6191-6196. The Gas Phase Structure of Ferrocenealdehyde using Microwave Spectroscopy, Ranga Subramanian, Chandana Karunatilaka, Riley O. Schock, Brian J. Drouin, Paul A. Cassak and Stephen G. Kukolich, Journal of Chemical Physics, 2005, 123(5), 054317/1-054317/8. The Gas Phase Structure of Ethynylferrocene using Microwave Spectroscopy, Ranga Subramanian, Chandana Karunatilaka, Kristen S. Keck, Stephen G. Kukolich. Inorganic Chemistry, 2005, 44(9), 3137-3145. Microwave Measurements of 14N and D Quadrupole Coupling for (Z)-2-Hydroxypyridine and 2-Pyridone Tautomers, Chakree Tanjaroon, Ranga Subramanian, Chandana Karunatilaka, Stephen G. Kukolich. Journal of Physcial Chemistry A, 2004, 108(44), 9531-9539. 2-BUTYNOL: Torsional analysis of a molecule, Ranga Subramanian, Robert K. Bohn, and Stewart E. Novick. Journal of Molecular Spectroscopy, 2003, 222(1), 57-62. FT Microwave Structure and Nuclear Quadrupole Coupling Analysis of Six Isotopomers of the Argon-Chlorocylcobutane van der Waals complex. Ranga Subramanian, J.M. Szarko, Stewart E. Novick, and W.C.Pringle. Journal of Molecular Structure, 2005, 742(1-3), 165-172. Rotational spectra of gauche perfluoro-n-butane, C4F10; perfluoro-iso-butane, (CF3)3CF; and tris(trifluoromethyl)methane, (CF3)3CH. Michaeleen Munrow, Ranga Subramanian, Andrea Minei, Dean Antic, Matthew MacLeod, Josef Michl, Raul Crespo, Mari Carmen Piqueras, Mitsuaki Izuhai, Tomohiro Ito, Yoshio Tatamitani, Kenji Yamanou, Teruhiko Ogato, Stewart E. Novick Journal of Molecular Spectroscopy , 2007, 242(2), 129-138. Book Chapter : Chapter 27: Prediction of radiative efficiencies and Global Warming Potential of hydrofluroethers and fluorinated esters using various DFT functionals, Kanika Guleria, Suresh Tiwari, Dali Barman, Snehasis Daschakraborty, and Ranga Subramanian, in “Electron Density: Concepts, Computation and DFT Applications”.