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Dr. Rahul Kar

Associate Professor, Department of Chemistry
  • Email - rahulkar@dibru.ac.in
  • Department of Chemistry
  • Designation - Associate Professor

Profile

Education:

Master's Degree: Dibrugarh University

Ph.D.  Degree: University of Pune (NCL, Pune)

Postdoc (RIKEN AICS, Japan)

Professional Experience:

Assistant Professor in the Department of Chemistry, Dibrugarh University

Postdoc  in RIKEN, Advanced Institute for Computational Science, Japan

Science Academies’ SRF at HBNI, Mumbai

Specialization/ Areas of Interest:

Physical Chemistry/ Computational Chemistry

Density Functional Theory

Modeling of Antioxidants, Catalysis

Ph. D./M. Phil. Guidance:                 

Ph. D. Degree Awarded Name Affiliation
  1. Dr. Manash Protim Borpuzari Assistant Prof. Dhemaji College
  2. Dr. Abhijit Boruah Assistant Prof. (contractual) Jorhat Engineering College
  3. Dr. Rakiba Rohman  Postdoctoral fellow, IISER-Kolkata

 

Ongoing Ph. D. Scholars Name  
  1. Mr. Satter Rohman DURF
  2. Ms. Sangeeta Khargharia PA-I, SERB
  3. Mr. Raktim Nath  
   4. Ms. Parishmita Das  

                                         

M. Phil. Degree Awarded Name  
  1. Ms. Priyam Sarma Baruah  
  2. Mr. Satter Rohman  

                                                   

Administrative Assignments:

Member of Board of Studies in Chemistry for PG and UG course.

Chairperson, Departmental Management Committee for 2 years (August 2013- July 2015)

Invited Lectures:

1. Department of Chemistry, N N Saikia College, Titabar

2. Department of Chemistry, Dibru College, Dibrugarh

3. Department of Chemistry, Gauhati University, Guwahati

4. Central Institute of Technology, Kokrajhar  

5. Theoretical Chemistry Symposium at Birla Institute of Technology & Science, Pilani

6. Department of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar

7. Department of Chemistry, MES Keveeyam College Valanchery, Kerela

8. Department of Chemistry, Dhemaji College

Extension Service:

Life Member of The Indian Science Congress Association (ISCA); Association of Chemistry Teachers (ACT); Society for Chemical Education, Assam. (SCEA); Dibrugarh University Teachers’ Association (DUTA)

Coordinator of “Celebration of International Year of Chemistry-2011” held in Dibrugarh University

Convener of a National Seminar “Recent Trends in Fundamental and Applied Chemical Sciences” during November 19-21, 2014 organized by Department of Chemistry, Dibrugarh University.

Convener, Technical Session, 24th State Level National Children’s Science Congress held at Dibrugarh University, October 13-16, 2016

Joint Secretary, Alumni Meet-2017, Department of Chemistry, Dibrugarh University held on 28th December 2017

Workshop Coordinator of Science Academies’ Lecture Workshop at the Department of Chemistry, Dibrugarh University during 19-21 November 2018

Reviewer for International Journals

Publications

Publications (Theoretical and Computational Chemistry):

  1. “Understanding Photophysical Properties of Molecules Relevant in Organic Semiconductor Laser Diodes from Electron Localization Function-Tuned and Solvent-Tuned Range-Separated Functionals” S. Rohman and R. Kar J. Phys. Chem. A (2023) (accepted)
  2. “Revisiting the Hydrogen Atom Transfer Reactions through a Simple and Accurate Theoretical Model: Role of Hydrogen Bond Energy in Polyphenolic Antioxidants” R. Rohman, R. Nath and R. Kar Comput. Theort. Chem. (2023) 1223, 114097
  3. “Hybrid molecules of hydroxycinnamic and hydroxybenzoic acids as antioxidant and potential drug: A DFT study” S. Khargharia, R. Rohman and R. Kar ChemistrySelect (2022) 7, e202201440
  4. “Excited State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method” S. Rohman and R. Kar J. Phys. Chem. A (2022) 126, 3452-3462
  5. “Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: Role of aza and thia linkages” R. Rohman and R. Kar Struct. Chem. (2021) 32, 2223-2234
  6. “Sandwich complexes of Ruthenium, and Osmium with group 13 analogues of N-Heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning” S. Rohman, and R. Kar Comput. Theort. Chem. (2021) 1198, 113179-113186
  7. “Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies” A. Boruah, M. P. Borpuzari and R. Kar J. Comp. Chem. (2020) 41, 295-304
  8. “How does the Presence of an Oxyradical Influence the Behavior of Polyphenolic Antioxidant? A Case Study on Gallic Acid” R. Rohman and R. Kar J. Mol. Model. (2018) 24, 165-174
  9. “Iron sandwiched between group 13 analogues of N-Heterocyclic carbene: A theoretical investigation” A. Boruah, M. P. Borpuzari, R. Maity and R. Kar J. Orgmet. Chem. (2018) 863, 54-59
  10. “Microhydration of 2-Naphthol at Ground, First Excited Triplet and First Excited Singlet states: A Case Study on Photo Acids” P. Krishnakumar, R. Kar and D. K. Maity J. Phys. Chem. A (2018) 122, 929-936
  11. “A New Non-empirical Tuning Scheme with Single Self-Consistent Field Calculation: Comparison with Global and IP-tuned range-separated functional” M. P. Borpuzari and R. Kar J. Comp. Chem. (2017) 38, 2258-2267
  12. “Assessment of Range-separated Functionals in the Presence of Implicit Solvent: Computation of Oxidation Energy, Reduction Energy and Orbital Energy” A. Boruah, M. P. Borpuzari, Y. Kawashima, K. Hirao and R. Kar J. Chem. Phys. (2017) 146, 164102
  13. “Ionisation Potential Theorem in the Presence of the Electric Field: Assessment of Range-separated Functional in the Reproduction of Orbital and Excitation Energies” M. P. Borpuzari, A. Boruah and R. Kar J. Chem. Phys. (2016) 144, 164114-164127 
  14. “Antioxidant properties can be tuned in the presence of external electric field: Accurate computation of O-H BDE with range-separated density functionals" M. P. Borpuzari, R. Rohman, and R. Kar RSC Adv. (2015) 5, 78229-78237
  15. “Molecules relevant for Organic Photovoltaics: A Range Separated Density Functional Study” R. Kar, M. P. Borpuzari, J.-W. Song, and K. Hirao  Mol. Phys. (2015) 113, 2930-2938
  16. “Structural, electronic and reactivity studies on group 15 analogues of N-heterocyclic carbene” M. P. Borpuzari, A. K. Guha and R. Kar Struct. Chem. (2015) 26, 859-871
  17. “Long-range Corrected Density Functionals combined with Local Response Dispersion: A Promising Method for Weak Interactions” R. Kar, J.-W. Song, T. Sato, K. Hirao J. Comp. Chem. (2013) 34, 2353-2359
  18. “Long-range Corrected Density Functionals Satisfy Koopmans’ Theorem: Calculation of Correlation and Relaxation Energies” R. Kar, J.-W. Song, K. Hirao J. Comp. Chem. (2013) 34, 958-964
  19. “Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard-Soft Acid-Base Principle” K. R. S. Chandrakumar, R. Kar, S. Pal, in Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, Eds. S. K. Ghosh, P. K. Chattaraj, Taylor & Francis, CRC Press, (2013) chapter 19 p-391-414
  20. “Structural Variation Facilitate Alkylation: A Conceptual DFT Study” B. Neog, N. Sarmah, R. Kar, P. K. Bhattacharyya Comput. Theort. Chem. (2012) 986, 79-84
  21. “A Theoretical Study on the Antioxidant Property of Gallic Acid and its Derivatives” D. Kalita, R. Kar, J. G. Handique J. Theor. Comp. Chem. (2012) 11, 391-402
  22. “Effect of External Electric Field on Aziridinium Ion Intermediate: A DFT Study” B. Neog, N. Sarmah, R. Kar, P. K. Bhattacharyya Comput. Theort. Chem. (2011) 976, 60-67
  23. “Does Structural variation in the aziridinium ion facilitate alkylation?” P. K. Bhattacharyya, R. Kar Comput. Theoret. Chem. (2011) 967, 5-11
  24. “Effect of solvent having different dielectric constant on reactivity: A Conceptual DFT approach” R. Kar, S. Pal, Int. J. Quant. Chem. (2010) 110, 1642-1647
  25. “External field and chemical reactivity” R. Kar, S. Pal in Chemical Reactivity Theory: A Density Functional View, Ed. P. K. Chattaraj, Taylor & Francis, CRC Press, (2008) chapter 25 p-363-377
  26. “Electric field response of molecular reactivity descriptors: a case study” R. Kar, S. Pal Theor. Chem. Acc. (2008) 120, 375-383
  27. “The Influence of Electric Field on the Global and Local Reactivity Descriptors: Reactivity and Stability of the weakly Bonded Complexes” R. Kar, K. R. S. Chandrakumar, S. Pal J. Phys. Chem. A 111 (2007) 375-383
  28. “Intercluster reactivity of metalloaromatic and antiaromatic compounds and their applications in molecular electrodes: A Theoretical Study”- S. Shetty, R. Kar, D. G. Kanhere, S. Pal J. Phys. Chem. A 110 (2006) 252-257

Publications (with experimental collaborators):

  1. “A new air-stable Pd-PEPPSI N-heterocyclic carbene complex: Synthesis, structure, computational and catalytical studies” B. Gogoi, S. Khargharia, R. Kar, B. J. Borah, and P. Das J. Mol. Struc. (2023) (accepted)
  2. “Development of Solution- and Film-Based Economical Sensors for Reversible Sensing of Fluoride and Cyanide Ions” A. Kakoti, R. Rohman, R. Kar and P. Khakhlary ChemistrySelect (2022) 7, e202202412
  3. “Pd/C-Catalyzed Coupling of Nitroarene with Phenol: Biaryl Ether Synthesis and Evidence of an Oxidative-Addition-Promoted Mechanism” T. Begum, M. Mondal, M. P. Borpuzari, R. Kar, P. K. Gogoi and U. Bora Eur. J. Org. Chem. (2017) 3244-3248
  4. “Immobilized symmetrical bis-(NHC) palladium complex as a highly efficient and recyclable Suzuki-Miyaura catalyst in aerobic aqueous media” T. Begum, M. Mondal, M. P. Borpuzari, R. Kar, P. K. Gogoi and U. Bora Dalton Trans. (2017) 46, 539
  5. “Experimental and Theoretical Study of Urea and Thiourea Based New Colorimetric Chemosensor for Fluoride and Acetate Ions” E. Saikia, M. P. Borpuzari, B. Chetia and R. Kar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2016) 152, 101-108
  6. “Biosynthesis of Ag nanoparticles using pedicellamide and its photocatalytic activity” Chandan Tamuly*, Moushumi Hazarika, Manabjyoti Bordoloi*, Pradip Kr. Bhattacharyya and R. Kar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2014) 132, 687-691
  7. “Primary amine-based palladium(II) complexes as catalysts for Suzuki-Miyaura reaction: Experimental and theoretical investigations on the effects of substituents on nitrogen atom” A. Tairai, P. K. Bhattacharaya, R. Kar, P. Das Ind. J. Chem. (2012) 51A, 1545-1552

Courses Taken

Semester I- Spectroscopy I; Physical Lab I

Semester II- Quantum Chemistry II; Physical Lab II

Semester III- Solid State Chemistry, ; Physical Lab III

Semester IV- Advanced Quantum Chemistry, Project work

Pre PhD Course Work- Physical Chemistry; Computational Chemistry 

Sponsored Projects

Research Projects:

Ongoing-1 SERB funded project

Completed-3 (SERB-DST, CSIR and UGC)

 

Profile

Profile

Education:

Master's Degree: Dibrugarh University

Ph.D.  Degree: University of Pune (NCL, Pune)

Postdoc (RIKEN AICS, Japan)

Professional Experience:

Assistant Professor in the Department of Chemistry, Dibrugarh University

Postdoc  in RIKEN, Advanced Institute for Computational Science, Japan

Science Academies’ SRF at HBNI, Mumbai

Specialization/ Areas of Interest:

Physical Chemistry/ Computational Chemistry

Density Functional Theory

Modeling of Antioxidants, Catalysis

Ph. D./M. Phil. Guidance:                 

Ph. D. Degree Awarded Name Affiliation
  1. Dr. Manash Protim Borpuzari Assistant Prof. Dhemaji College
  2. Dr. Abhijit Boruah Assistant Prof. (contractual) Jorhat Engineering College
  3. Dr. Rakiba Rohman  Postdoctoral fellow, IISER-Kolkata

 

Ongoing Ph. D. Scholars Name  
  1. Mr. Satter Rohman DURF
  2. Ms. Sangeeta Khargharia PA-I, SERB
  3. Mr. Raktim Nath  
   4. Ms. Parishmita Das  

                                         

M. Phil. Degree Awarded Name  
  1. Ms. Priyam Sarma Baruah  
  2. Mr. Satter Rohman  

                                                   

Administrative Assignments:

Member of Board of Studies in Chemistry for PG and UG course.

Chairperson, Departmental Management Committee for 2 years (August 2013- July 2015)

Invited Lectures:

1. Department of Chemistry, N N Saikia College, Titabar

2. Department of Chemistry, Dibru College, Dibrugarh

3. Department of Chemistry, Gauhati University, Guwahati

4. Central Institute of Technology, Kokrajhar  

5. Theoretical Chemistry Symposium at Birla Institute of Technology & Science, Pilani

6. Department of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar

7. Department of Chemistry, MES Keveeyam College Valanchery, Kerela

8. Department of Chemistry, Dhemaji College

Extension Service:

Life Member of The Indian Science Congress Association (ISCA); Association of Chemistry Teachers (ACT); Society for Chemical Education, Assam. (SCEA); Dibrugarh University Teachers’ Association (DUTA)

Coordinator of “Celebration of International Year of Chemistry-2011” held in Dibrugarh University

Convener of a National Seminar “Recent Trends in Fundamental and Applied Chemical Sciences” during November 19-21, 2014 organized by Department of Chemistry, Dibrugarh University.

Convener, Technical Session, 24th State Level National Children’s Science Congress held at Dibrugarh University, October 13-16, 2016

Joint Secretary, Alumni Meet-2017, Department of Chemistry, Dibrugarh University held on 28th December 2017

Workshop Coordinator of Science Academies’ Lecture Workshop at the Department of Chemistry, Dibrugarh University during 19-21 November 2018

Reviewer for International Journals

Publications

Publications

 

Publications (Theoretical and Computational Chemistry):

  1. “Understanding Photophysical Properties of Molecules Relevant in Organic Semiconductor Laser Diodes from Electron Localization Function-Tuned and Solvent-Tuned Range-Separated Functionals” S. Rohman and R. Kar J. Phys. Chem. A (2023) (accepted)
  2. “Revisiting the Hydrogen Atom Transfer Reactions through a Simple and Accurate Theoretical Model: Role of Hydrogen Bond Energy in Polyphenolic Antioxidants” R. Rohman, R. Nath and R. Kar Comput. Theort. Chem. (2023) 1223, 114097
  3. “Hybrid molecules of hydroxycinnamic and hydroxybenzoic acids as antioxidant and potential drug: A DFT study” S. Khargharia, R. Rohman and R. Kar ChemistrySelect (2022) 7, e202201440
  4. “Excited State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method” S. Rohman and R. Kar J. Phys. Chem. A (2022) 126, 3452-3462
  5. “Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: Role of aza and thia linkages” R. Rohman and R. Kar Struct. Chem. (2021) 32, 2223-2234
  6. “Sandwich complexes of Ruthenium, and Osmium with group 13 analogues of N-Heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning” S. Rohman, and R. Kar Comput. Theort. Chem. (2021) 1198, 113179-113186
  7. “Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies” A. Boruah, M. P. Borpuzari and R. Kar J. Comp. Chem. (2020) 41, 295-304
  8. “How does the Presence of an Oxyradical Influence the Behavior of Polyphenolic Antioxidant? A Case Study on Gallic Acid” R. Rohman and R. Kar J. Mol. Model. (2018) 24, 165-174
  9. “Iron sandwiched between group 13 analogues of N-Heterocyclic carbene: A theoretical investigation” A. Boruah, M. P. Borpuzari, R. Maity and R. Kar J. Orgmet. Chem. (2018) 863, 54-59
  10. “Microhydration of 2-Naphthol at Ground, First Excited Triplet and First Excited Singlet states: A Case Study on Photo Acids” P. Krishnakumar, R. Kar and D. K. Maity J. Phys. Chem. A (2018) 122, 929-936
  11. “A New Non-empirical Tuning Scheme with Single Self-Consistent Field Calculation: Comparison with Global and IP-tuned range-separated functional” M. P. Borpuzari and R. Kar J. Comp. Chem. (2017) 38, 2258-2267
  12. “Assessment of Range-separated Functionals in the Presence of Implicit Solvent: Computation of Oxidation Energy, Reduction Energy and Orbital Energy” A. Boruah, M. P. Borpuzari, Y. Kawashima, K. Hirao and R. Kar J. Chem. Phys. (2017) 146, 164102
  13. “Ionisation Potential Theorem in the Presence of the Electric Field: Assessment of Range-separated Functional in the Reproduction of Orbital and Excitation Energies” M. P. Borpuzari, A. Boruah and R. Kar J. Chem. Phys. (2016) 144, 164114-164127 
  14. “Antioxidant properties can be tuned in the presence of external electric field: Accurate computation of O-H BDE with range-separated density functionals" M. P. Borpuzari, R. Rohman, and R. Kar RSC Adv. (2015) 5, 78229-78237
  15. “Molecules relevant for Organic Photovoltaics: A Range Separated Density Functional Study” R. Kar, M. P. Borpuzari, J.-W. Song, and K. Hirao  Mol. Phys. (2015) 113, 2930-2938
  16. “Structural, electronic and reactivity studies on group 15 analogues of N-heterocyclic carbene” M. P. Borpuzari, A. K. Guha and R. Kar Struct. Chem. (2015) 26, 859-871
  17. “Long-range Corrected Density Functionals combined with Local Response Dispersion: A Promising Method for Weak Interactions” R. Kar, J.-W. Song, T. Sato, K. Hirao J. Comp. Chem. (2013) 34, 2353-2359
  18. “Long-range Corrected Density Functionals Satisfy Koopmans’ Theorem: Calculation of Correlation and Relaxation Energies” R. Kar, J.-W. Song, K. Hirao J. Comp. Chem. (2013) 34, 958-964
  19. “Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard-Soft Acid-Base Principle” K. R. S. Chandrakumar, R. Kar, S. Pal, in Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, Eds. S. K. Ghosh, P. K. Chattaraj, Taylor & Francis, CRC Press, (2013) chapter 19 p-391-414
  20. “Structural Variation Facilitate Alkylation: A Conceptual DFT Study” B. Neog, N. Sarmah, R. Kar, P. K. Bhattacharyya Comput. Theort. Chem. (2012) 986, 79-84
  21. “A Theoretical Study on the Antioxidant Property of Gallic Acid and its Derivatives” D. Kalita, R. Kar, J. G. Handique J. Theor. Comp. Chem. (2012) 11, 391-402
  22. “Effect of External Electric Field on Aziridinium Ion Intermediate: A DFT Study” B. Neog, N. Sarmah, R. Kar, P. K. Bhattacharyya Comput. Theort. Chem. (2011) 976, 60-67
  23. “Does Structural variation in the aziridinium ion facilitate alkylation?” P. K. Bhattacharyya, R. Kar Comput. Theoret. Chem. (2011) 967, 5-11
  24. “Effect of solvent having different dielectric constant on reactivity: A Conceptual DFT approach” R. Kar, S. Pal, Int. J. Quant. Chem. (2010) 110, 1642-1647
  25. “External field and chemical reactivity” R. Kar, S. Pal in Chemical Reactivity Theory: A Density Functional View, Ed. P. K. Chattaraj, Taylor & Francis, CRC Press, (2008) chapter 25 p-363-377
  26. “Electric field response of molecular reactivity descriptors: a case study” R. Kar, S. Pal Theor. Chem. Acc. (2008) 120, 375-383
  27. “The Influence of Electric Field on the Global and Local Reactivity Descriptors: Reactivity and Stability of the weakly Bonded Complexes” R. Kar, K. R. S. Chandrakumar, S. Pal J. Phys. Chem. A 111 (2007) 375-383
  28. “Intercluster reactivity of metalloaromatic and antiaromatic compounds and their applications in molecular electrodes: A Theoretical Study”- S. Shetty, R. Kar, D. G. Kanhere, S. Pal J. Phys. Chem. A 110 (2006) 252-257

Publications (with experimental collaborators):

  1. “A new air-stable Pd-PEPPSI N-heterocyclic carbene complex: Synthesis, structure, computational and catalytical studies” B. Gogoi, S. Khargharia, R. Kar, B. J. Borah, and P. Das J. Mol. Struc. (2023) (accepted)
  2. “Development of Solution- and Film-Based Economical Sensors for Reversible Sensing of Fluoride and Cyanide Ions” A. Kakoti, R. Rohman, R. Kar and P. Khakhlary ChemistrySelect (2022) 7, e202202412
  3. “Pd/C-Catalyzed Coupling of Nitroarene with Phenol: Biaryl Ether Synthesis and Evidence of an Oxidative-Addition-Promoted Mechanism” T. Begum, M. Mondal, M. P. Borpuzari, R. Kar, P. K. Gogoi and U. Bora Eur. J. Org. Chem. (2017) 3244-3248
  4. “Immobilized symmetrical bis-(NHC) palladium complex as a highly efficient and recyclable Suzuki-Miyaura catalyst in aerobic aqueous media” T. Begum, M. Mondal, M. P. Borpuzari, R. Kar, P. K. Gogoi and U. Bora Dalton Trans. (2017) 46, 539
  5. “Experimental and Theoretical Study of Urea and Thiourea Based New Colorimetric Chemosensor for Fluoride and Acetate Ions” E. Saikia, M. P. Borpuzari, B. Chetia and R. Kar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2016) 152, 101-108
  6. “Biosynthesis of Ag nanoparticles using pedicellamide and its photocatalytic activity” Chandan Tamuly*, Moushumi Hazarika, Manabjyoti Bordoloi*, Pradip Kr. Bhattacharyya and R. Kar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2014) 132, 687-691
  7. “Primary amine-based palladium(II) complexes as catalysts for Suzuki-Miyaura reaction: Experimental and theoretical investigations on the effects of substituents on nitrogen atom” A. Tairai, P. K. Bhattacharaya, R. Kar, P. Das Ind. J. Chem. (2012) 51A, 1545-1552
Courses Taken
Current Courses
Sponsored Projects