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Dr. Pattath D Pancharatna

Asst. Professor (Level 11), Department of Chemistry Amrita School of Physical Sciences, Amritapuri

Qualification: MSc, Ph.D
pancharatna@am.amrita.edu
Research Interest: Computational Chemistry, Chemical Bonding, Electronic Structure Studies of Molecules and Materials, Molecules to Materials Mapping.

Bio Publications Research Experience Professional Experience Research Activities Achievements
Bio

Dr. P. D. Pancharatna currently serves as Assistant Professor at the Department of Chemistry, Amrita School of Phsyical Sciences, Amritapuri. She obtained her Ph. D. from University of Hyderabad under the supervision of Prof. E. D. Jemmis in Theoretical and Computational Chemistry. Her research involved exploring macropolyhedral boranes with respect to its structure and bonding thereby arriving at a generalized electron counting rule called as the ‘mno rule’ which forms an extension of the popular Wade’s rules for simple monopolyhedral boranes. In 2004, after submission of her Ph.D thesis she joined the group of Prof. Roald Hoffmann (Nobel Laureate, 1981) at Cornell University, Ithaca as a NSF – Post Doctoral Fellow during which time she worked on computations of materials and the art of mapping molecules to materials. She was conferred her Ph.D degree later in 2005. In addition, she has received the DST – Young Scientist Fellowship (2007-2010) and DST – Women Scientist Fellowship (2018 – 2022), both associated with Department of Chemistry, Pondicherry University. During the period 2014-2015, she was also a guest faculty at Centre for Nanoscience and Technology, Pondicherry University.

Publications

Journal Article

Year : 2023

Enigmatic Alternatives for Epoxides in Graphene Oxide

Cite this Research Publication : Jhaa, G.; Pancharatna, P.D., Balakrishnarajan, M.M, Enigmatic Alternatives for Epoxides in Graphene Oxide , J. of Chem. Inform. and Mod. 2023

Year : 2023

Extraction of Natural Pigment Curcumin from Curcuma Longa: Spectral, DFT, Third-order Nonlinear Optical and Optical Limiting Study

Cite this Research Publication : S. Deepa, S. Madhu, S. Devasenan, G. Murali, Pattath D. Pancharatna, M. Maaza, K. Kaviyarasu & S. Jeyaram, Extraction of Natural Pigment Curcumin from Curcuma Longa: Spectral, DFT, Third-order Nonlinear Optical and Optical Limiting Study, Journal of Fluorescence, 2023

Publisher : Springer

Year : 2023

Proficient Schiff’s Bases as Facile Structures to Limit Corrosion of Mild Steel: Synthesis and Electrochemical Studies Aided by Computational Quantum Parameters

Cite this Research Publication : Kumari, A.; Pahuja, P.; Pancharatna , P. D.; Verma, C.; Kaur, G.; Sharma, R.; Lata, S.; Singh, G., Proficient Schiff’s Bases as Facile Structures to Limit Corrosion of Mild Steel: Synthesis and Electrochemical Studies Aided by Computational Quantum Parameters, Journal of Bio-and Tribo-Corrosion,2023.

Publisher : Springer

Year : 2023

Topological Impact of Delocalization on the Stability and Band Gap of Partially Oxidized Graphene

Cite this Research Publication : Jhaa, G.; Pancharatna, P.D., Balakrishnarajan, M.M., Topological Impact of Delocalization on the Stability and Band-gap of Partially Oxidized Graphene , ACS Omega ,2023

Publisher : ACS Publications

Year : 2023

Preferred Geometry and Nature of NO2···NO2 Interactions: A Statistical Survey and Theoretical Study

Cite this Research Publication : Veluthaparambath, R. VP.; Vibha Krishna G.; Pancharatna, P. D.; Saha, B. K., Preferred Geometry and Nature of NO 2 ···NO 2 Interactions: A Statistical Survey and Theoretical Study, Crystal Growth and Design,2023.

Publisher : ACS Publications

Year : 2023

Nature of Interactions between Boron Clusters: Extended Delocalization and Retention of Aromaticity Post-Oxidation

Cite this Research Publication : Sohail Dhar; Pancharatna , P. D.; Balakrishnarajan , M. M., Nature of Interactions between Boron Clusters: Extended Delocalization and Retention of Aromaticity post Oxidation, Inorg . Chem. ,2023

Publisher : ACS Publications

Year : 2022

Anatomy of Classical Boron–Boron Bonding: Overlap and sp Dissonance

Cite this Research Publication : Pancharatna, P. D.; Sohail Dhar, Balakrishnarajan, M. M , Anatomy of Classical Boron-Boron Bonding: Overlap and sp Dissonance , J. Phys. Chem. A ,2022

Publisher : ACS Publications

Year : 2022

Bending properties in the 4-halobenzo­nitrile crystals and C–halogen…N[triple bond]C halogen bonds

Cite this Research Publication : Veluthaparambath, R. VP.; Vibha Krishna G.; Pancharatna, P. D.; Saha, B. K., Bending properties in the 4-halobenzonitrile crystals and C–halogen⋯ N≡ C halogen bonds , Acta Cryst C: Structural Chemistry ,2022.

Publisher : Acta Cryst C: Structural Chemistry

Year : 2020

Nature of Interactions between Epoxides in Graphene Oxide

Cite this Research Publication : Pancharatna, P.D., Jhaa, G.; Balakrishnarajan, M.M. , Nature of Interactions between Epoxides in Graphene Oxide , J. Phys. Chem. C ,2020

Publisher : ACS Publications

Year : 2019

Imidazolium based ionic liquid as an efficient and green corrosion constraint for mild steel at acidic pH levels

Cite this Research Publication : Bhaskaran, Pancharatna, P. D., Lata, S., Singh, G., Imidazolium based ionic liquid as an efficient and green corrosion constraint for mild steel at acidic pH levels , Journal of Molecular Liquids  ,2019 .

Publisher : Elsevier

Year : 2016

On the Origin of Photodynamic activity of Perylene Quinone Framework

Cite this Research Publication : Parida, D., Pancharatna, P.D., Balakrishnarajan, M.M. , On the Origin of Photodynamic activity of Perylene Quinone Framework ,Journal of Physics: Conference Series  ,2016 .

Year : 2014

Density functional studies on (NCH)n azagraphane: activated surface for organocatalysis

Cite this Research Publication : Marutheeswaran, S.; Pancharatna, P. D.; Balakrishnarajan, M. M. ,Density Functional Studies on (NCH)n Azagraphane: Activated surface for Organocatalysis ,Phys. Chem. Chem. Phys. ,2014 ,

Year : 2014

Preference for a propellane motif in pure silicon nanosheets

Cite this Research Publication : Marutheeswaran, S.; Pancharatna, P. D.; Balakrishnarajan, M. M. , Preference for a Propellane motif in pure Silicon Nanosheets ,Phys. Chem. Chem. Phys. ,2014 .

Year : 2014

Electronic Origin of Out-of-Plane Distortions in Porphyrins

Cite this Research Publication : Austeria, M. P.; Pancharatna, P. D.; Balakrishnarajan, M. M. ,Electronic Origin of out-of-plane Distortions in Porphyrins , Eur. J. Inorg. Chem. ,2014 .

Year : 2013

Deltahedra with holes: Structural preferences of supraicosahedral boranes

Cite this Research Publication : Pancharatna, P. D.; Marutheeswaran, S.; Austeria, M. P.; Balakrishnarajan, M. M. , Deltahedra with Holes: Structural Preferences of Supraicosahedral Boranes, Polyhedron , 2013 .

Publisher : Elsevier

Year : 2012

Polyhedral Borane Analogues of the Benzynes and Beyond: Bonding in Variously Charged B12H10 Isomers

Cite this Research Publication : Pancharatna, P. D.; Balakrishnarajan, M. M.; Jemmis, E. D.; Hoffmann, R. , Polyhedral Borane Analogues of the Benzynes and Beyond: Bonding in Variously Charged B12H10 Isomers , J. Am. Chem. Soc. ,2012 .

Publisher : ACS Publications

Year : 2007

Structure and bonding in boron carbide: The invincibility of imperfections

Cite this Research Publication : Balakrishnarajan, M. M.; Pancharatna, P. D.; Hoffmann, R. , Structure and Bonding in Boron Carbide: The Invincibility of Imperfections ,New J. Chem. ,2007.

Year : 2006

Theoretical studies on doubly and triply linked polymers of Ge9 clusters

Cite this Research Publication : Pancharatna, P. D.; Hoffmann, R, Theoretical Studies on Doubly and Triply Linked Polymers of Ge9 Clusters , Inorganica Chimica Acta,2006 .

Publisher : Elsevier

Year : 2004

Planar Tetracoordinate Carbon in Extended Systems

Cite this Research Publication : Pancharatna, P. D.,Mendez-Rojas, M. A.; Merino, G.; Vela, A.; Hoffmann, R. Planar Tetracoordinate Carbon in Extended Systems , J. Am. Chem. Soc. , 2004

Publisher : ACS Publications

Year : 2003

Condensed polyhedral boranes and analogous organometallic clusters: a molecular orbital and density functional theory study on the cap-cap interactions

Cite this Research Publication : Jemmis, E. D., Pancharatna, P. D. , Condensed polyhedral boranes and analogous organometallic clusters: a molecular orbital and density functional theory study on the cap-cap interactions , Appl. Organomet. Chem. 2003 .

Publisher : Wiley

Year : 2003

Magic Electron Counts and Bonding in Tubular Boranes

Cite this Research Publication : Balakrishnarajan, M. M.; Hoffmann, R.; Pancharatna, P. D.; Jemmis, E. D. , Magic Electron Counts and Bonding in Tubular Boranes, Inorg. Chem. 2003.

Year : 2002

Electronic Requirements for Macropolyhedral Boranes

Cite this Research Publication : Jemmis, E. D; Balakrishnarajan, M. M.; Pancharatna, P. D , Electronic Requirements for Macropolyhedral Boranes , Chemical Reviews, 2002

Publisher : ACS Publications

Year : 2001

A Unifying Electron-Counting Rule for Macropolyhedral Boranes, Metallaboranes, and Metallocenes

Cite this Research Publication : Jemmis, E. D; Balakrishnarajan, M. M.; Pancharatna, P. D. , A Unifying Electron-Counting Rule for Macropolyhedral Boranes, Metallaboranes and Metallocenes , J. Am. Chem. Soc , J. Am. Chem. Soc

Year : 2001

Missing Hydrogens in B19H20-? Application of Electron Counting Rule for Edge-Shared Macropolyhedral Boranes

Cite this Research Publication : Jemmis, E. D; Balakrishnarajan, M. M.; Pancharatna, P. D. , Missing Hydrogens in B19H20-? Application of Electron Counting Rule for Edge-Shared Macropolyhedral Boranes, Inorg. Chem. 2001 .

Book Chapter

Year : 2023

Comprehensive Inorganic Chemistry III

Cite this Research Publication : Pancharatna, P. D.; Sohail Dhar, Balakrishnarajan, M. M., Comprehensive Inorganic Chemistry III, Name of the editor Fredrickson, D.; Reedijk , J.; & Poeppelmeier , K. Chapter contributed Bonding in Boron-Rich Borides,
Elsevier , 2023

Publisher : Elsevier

Year : 2015

Boron – The Fifth Element

Cite this Research Publication : Balakrishnarajan, M. M.; Pancharatna, P. D., Boron – The Fifth Element , Name of the editor is D. Hnyk & M. McKee , Chapter Contributed Electronic Requirements and Structural Preferences for Large Polyhedral Boranes,Springer, 2015.

Research Experience

DST / WoS-A, Department of Chemistry, Pondicherry University.

Project Title: “Exploring and Engineering the Frontier Energy Levels of Electron Delocalized Systems”, sponsored by Department of Science and Technology (DST), Govt. of India, New Delhi.

Highlights:

  • Mechanistic details of CO2 activation by metallo-porphyrins
  • Inquiry into the disorder of Graphene Oxide.
  • Nature of localized bonds in B-B and its implications into boron-rich borides.

DST – Young Scientist, Department of Chemistry, Pondicherry University

Project Title: “Probing and Perturbing the Frontiers of Covalent Systems”, sponsored by Department of Science and Technology (DST), Govt. of India, New Delhi.

Highlights:

  • Icosahedral Borides – Study the origin of partial occupancies and stability in non-stoichiometric tetragonal, rhombohedral and cubic borides.
  • Metal Oxides – Explore the nature of multiple bonds around a central atom in non-planar geometry and tune its catalytic activity
  • Spherical Systems – Design of Porphyrin and Germanium based nanotubes and assess its stability
  • Molecular Magnets – Design and stability assessments of Borane and Pericyclyne based molecular magnets

NSF – Post Doctoral Fellow, Department of Chemistry and Chemical Biology, Cornell University, USA

Project: Computational Materials Science

Highlights:

  • Stabilization of extended networks based on planar tetra-coordinate carbon
  • Bonding Analysis and Band Structure Mapping of polymers based on Ge9 clusters
  • Exploring the disorder in boron carbide known for its ballistic applications

CSIR (JRF and SRF), School of Chemistry, University of Hyderabad.

Thesis Title: “Bonding in Polyhedral Boranes – Qualitative Electron Counting Rules and Quantitative Electronic Structure Studies”

Highlights:

  • Analysis of structure and bonding in various macropolyhedral boranes involving single-vertex, edge, face and four-atom sharing.
  • Formulation of electron counting rules which act as a guiding principle for experimentalists during characterization of complex boranes and extended boride networks.
Professional Experience
  • Assistant Professor at Takshashila University, Tindivanam
  • Guest faculty at Centre for Nanosciences and Technology, Pondicherry University
  • Teaching as a scientist fellow under DST – YS and WoS at Dept. of Chemistry, Pondicherry University.
Research Activities
  • Current research group comprises of 2 Post Graduate and 1 Under Graduate student.
  • Details of Research Projects Undertaken as Principal Investigator
Name of
Sponsoring
Agency		 Project Title Amount
Sanctioned
(Rs)		 Period  Status
Department of
Science and
Technology, India		 Probing and Perturbing the
Frontiers of Covalent
Systems		 2040000 2007-2010 Completed
Department of
Science and
Technology, India		 Exploring and Engineering
the Frontier Energy Levels
of Electron Delocalized
Systems		 3105500 2018-2022 Completed
Achievements
  • 3rd rank holder in M. Sc. Chemistry from University of Calicut, 1998
  • Qualified Joint CSIR-UGC Junior Research Fellowship/ Eligibility for Lectureship Examination of the Govt. of India in 1998.
  • Received “DST Award for the participation in the Meeting of the Nobel Laureates and Students in Chemistry” held at Lindau, Germany in July, 2002.
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