Dr. Anjan Chattopadhyay

Professor, Department of Chemistry

Computational Photochemistry

About the Faculty:

Prof. Anjan Chattopadhyay joined BITS-Pilani, K.K.Birla Goa Campus, Department of Chemistry, in July 2005. He mainly teaches Quantum Mechanics, Group Theory and Physical Chemistry courses. His area of research expertise is in theoretical & computational chemistry which includes quantum mechanical calculations on organic and bio-inorganic systems. His major area of research interest (See his Research Page) lies in computational studies of photochemical and photophysical processes. His field of research work also includes quantum mechanical studies on van der Waals molecules. Funding agencies for his research work include Department of Science and Technology (DST), Council of Scientific and Industrial Research (CSIR) and Board of Research in Nuclear Sciences (BRNS). As a reviewer, he has reviewed papers for several reputed national & international journals. As a visiting researcher, he was associated with the Theoretical Chemistry Group of Prof. Dr. Horst Köppel, Institute of Physical Chemistry, University of Heidelberg, Germany, and has ongoing collaborative research work with his group on the photo-isomerization of linear polyenes. His collaborative work with the experimental groups include computational studies on the photophysical properties of organic molecules. These include studies on AIE properties, energy transfer processes, quenching through TICT states, ESIPT, ESPT and so on.

He received his Bachelor’s (1996) and Master’s degrees (1998) from Calcutta University. He was ranked first in Physical Chemistry and second in Chemistry from Calcutta University, and received Prof. Sadhan Basu Memorial award. He was also the recipient of Cunningham Memorial award, Sir Upendra Nath Bramachary Memorial award and Sandip Shome Memorial award from Presidency College, Kolkata. His Ph.D (2004) degree is from Jadavpur University, Kolkata.

PROFESSIONAL EXPERIENCE(at BITS, PILANI - K.K. BIRLA GOA CAMPUS):

> Professor, Chemistry    2021 (June)-

> Associate Professor, Chemistry    2015 (Feb)-2021(May)

> Assistant Professor, Chemistry 2006-2015 (Jan)

> Lecturer, Chemistry     2005(July-December)

Administrative and other (Institutional/Departmental) responsibilities handled:

> Head of the Chemistry Department (2015 November-2019 November)

> DCC (Doctoral Counseling Committee) member of BITS-Pilani (2014-2017)

> Member of Senate, BITS-Pilani (2015 onwards)

> Warden Boys Hostel (2009-2013)

> DLSC Chairperson of Chemistry Department (2021-continuing)

> DCA (Departmental Committee of Academics) Convener of Chemistry Department (2014-2016)

> DRC (Departmental Research Committee) member of Chemistry Department (2013-2022)

Research Work (Click Here)

Sponsored Projects (For Complete list of Projects click here):

As PI

A computational investigation on the reaction paths and spectroscopic properties of crown ethers- Funding Agency BRNS (2019-2022)- Amount: 24.8 Lakhs
Spectroscopic investigation of the properties of low-lying electronic states of some chemopreventive retinyl nitrones and comparison of their light-induced properties with retinyliminium ions-Funding Agency CSIR (2012-2015) Amount: 12 Lakhs
Spectroscopic properties of some low-lying electronic states of alkali metal-rare gas and alkaline earth metal-rare gas molecules- Funding Agency DST(2009-2012) Amount: 5.46 Lakh

As Co-PI

1. Photophysical studies of some selected DNA damage reactions- Funding Agency CSIR (2012-2015) [Principal Investigator Prof. Sujit Kumar Ghosh VNIT , Nagpur]

Ph.D Scholars Guided as Supervisor:

Dr. Praveen Saini (Ph.D. Defense Viva 27th Jan 2017) [Currently at Schrödinger as Senior Scientist]

Dr. Sindhuja Sen (Ph.D. Defense Viva 2nd Dec 2020)

Mr. Dilawar Singh Sisodiya (Ongoing Ph.D.)

Ms. Rajeshwari Nikam (Ongoing Ph.D.)

Ms. Anisha Mishra (Newly Admitted for Ph.D.)

Some representative publications (For complete list click here):

J. Phys. Chem. A 127 Issue 34 (2023)

>"The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system”

Dilawar Singh Sisodiya, Anjan Chattopadhyay* J. Chem. Phys. (Accepted, 2024, DOI: 10.1063/5.0206946)

>"A computational investigation on the photochemistry of the popular spin-trap agent N-tert-butyl-α-phenylnitrone (PBN) and thermal isomerization pathways of its photoproduct oxaziridine”

Rajeshwari Nikam, Anjan Chattopadhyay* Int. J. Quantum Chem. 2024;124:e27369. (DOI: 10.1002/qua.27369)

>"Conversion of amino-terephthalonitriles to multi-substituted single benzene fluorophores with utility in bioimaging"

Tanya Raghava, Anjan Chattopadhyay, Subhadeep Banerjee, Nivedita Sarkar Org. Biomol. Chem. 22 (2024) 364

>"Unexplored Isomerization Pathways of Azobis(benzo-15-crown-5): Computational Studies on a Butterfly Crown Ether”

Dilawar Singh Sisodiya, Sk. Musharaf Ali, Anjan Chattopadhyay* J. Phys. Chem. A 127 (2023) 7080

>"To quench or not: Extending a β-carboline fluorophore for TNT detection in aqueous media via simultaneous ESPT destabilisation and AIE"

Adarash Shukla, Dilawar Singh Sisodiya, Savita Chaudhary, Anjan Chattopadhyay, Anupam Bhattacharya J. Phys. Chem. B 127 (2023) 10025

>"Diamino-Terephthalonitrile-based Single Benzene Fluorophores Featuring Strong Solution State Fluorescence and Large Stokes Shifts"

Tanya Raghava, Subhadeep Banerjee, Anjan Chattopadhyay J. Org. Chem. 88 (2023) 15708

>“A DFT study on the reaction pathway involved in the metal ion-templated synthesis of benzo-21-crown-7(B21C7) from catechol and hexaethylene glycol ditosylate in presence of base”

Dilawar Singh Sisodiya, Sk. Musharaf Ali, Anjan Chattopadhyay* J. Phys. Org. Chem. 36 (2023) e4471

>“Amino-Terephthalonitrile Based Single Benzene Fluorophores with Large Stokes Shifts and Solvatochromic Behavior"

Tanya Raghava, Anjan Chattopadhyay, Purushothaman Bhavana, Subhadeep Banerjee Chem-Asian J (2023) e202201314

>“Revealing the Unexplored Mechanism of Photochemical Oxaziridine Conversion Process of 2H-imidazole 1-oxides"

Sindhuja Sen, Dilawar Singh Sisodiya, Rajeshwari Nikam, Anjan Chattopadhyay* ChemistrySelect 7 (2022) e202202371 doi.org/10.1002/slct.202202371

>“Exploring the reaction pathway involved in the dibenzo-18-crown-6 synthesis from catechol and bis(2-chloroethyl) ether in presence of base”

Dilawar Singh Sisodiya, Sk. Musharaf Ali, Anjan Chattopadhyay* J. Phys. Org. Chem.35 (2022) e4309

> "Photochemical Oxaziridine Conversion and Subsequent Lactam Formation Pathways of 3,5,5-trimethyl-1-pyrroline 1-oxide (3-Me-DMPO)" Sindhuja Sen, Dilawar Singh Sisodiya, Anjan Chattopadhyay* ISRAPS Bulletin 35 (2023) 30

> "The mechanism of photoconversion of cyclic dinitrone to oxaziridine and dioxaziridine: A computational investigation of an experimentally reported photochemical reaction" Sindhuja Sen, Dilawar Singh Sisodiya, Anjan Chattopadhyay* J. Phys. Org. Chem. 35 (2022) e4310

> “An Investigation on the Unexplored Photochemistry of 5,5-Dimethyl-1-Pyrroline 1-Oxide (DMPO)" Sindhuja Sen, Yasaswini Oruganti, Anjan Chattopadhyay* J. Phys. Chem A 123 (2019) 163

> “A Computational Study on the Photochemistry of 2,4,4‐Trimethyl‐1‐pyrroline 1‐Oxide and Investigation on the Reaction Paths of Its Photoproduct Oxaziridine" Sindhuja Sen, Anjan Chattopadhyay* ChemistrySelect 4 (2019) 12203

> "A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV-visible spectrum" Anjan Chattopadhyay, Praveen Saini, Raymond Hakim, Adrian Komainda, Horst Köppel, Chem.Phys. 509 (2018) 98

> "Exploring the isomerization paths of push-pull hexatrienes" Anjan Chattopadhyay, Praveen Saini and Riddhish Pandharkar RSC Adv.* 6 (2016) 88433

> “A Computational Investigation of the Photochemical Reaction Path of some Synthesized and Experimentally Analyzed Small-Chain Conjugated Nitrones" Praveen Saini, Mainak Banerjee and Anjan Chattopadhyay* J. Phys. Chem A 120 (2016) 396

> “Revealing the active role of the terminal CNO moiety in the photochemical oxaziridine conversion process of some chemopreventive retinyl nitrones through hybrid QM:QM and QM:MM ONIOM calculations” Praveen Saini and Anjan Chattopadhyay* Chem.Phys.Lett. 633 (2015) 6

> “A comprehensive spectroscopic investigation of α-(2-naphthyl)-N-methylnitrone: A computational study on photochemical nitrone-oxaziridine conversion and thermal E-Z isomerization processes” Praveen Saini and Anjan Chattopadhyay* RSC Adv. 5 (2015) 22148

> “Spectroscopic features of the low-lying singlet states of some N-alkyl retinylnitrone model systems and their involvement in oxaziridine formation” Praveen Saini and Anjan Chattopadhyay* RSC Adv. 4 (2014) 20466

> “Spectroscopic properties of the low-lying electronic states of RbHe_n (n = 1, 2) and their comparison with lighter alkali metal-helium systems” Anjan Chattopadhyay* J. Phys. B: At. Mol. Opt. Phys. 45 (2012) 035101

> “A comparative spectroscopic study of the excited electronic states of potassium-neon and potassium-helium systems” Anjan Chattopadhyay* Eur.Phys. J. D 66 (2012)325

> “Spectroscopic features of the low-lying electronic states of some sodium-helium and potassium-helium van der Waals systems” Anjan Chattopadhyay* J. Phys. B: At. Mol. Opt. Phys. 44 (2011) 165101

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Dr. Anjan Chattopadhyay

About the Faculty:

PROFESSIONAL EXPERIENCE(at BITS, PILANI - K.K. BIRLA GOA CAMPUS):

> Professor, Chemistry 2021 (June)-

> Associate Professor, Chemistry 2015 (Feb)-2021(May)

> Assistant Professor, Chemistry 2006-2015 (Jan)

> Lecturer, Chemistry 2005(July-December)

Administrative and other (Institutional/Departmental) responsibilities handled:

> Head of the Chemistry Department (2015 November-2019 November)

> DCC (Doctoral Counseling Committee) member of BITS-Pilani (2014-2017)

> Member of Senate, BITS-Pilani (2015 onwards)

> Warden Boys Hostel (2009-2013)

> DLSC Chairperson of Chemistry Department (2021-continuing)

> DCA (Departmental Committee of Academics) Convener of Chemistry Department (2014-2016)

> DRC (Departmental Research Committee) member of Chemistry Department (2013-2022)

Research Work (Click Here)

Sponsored Projects (For Complete list of Projects click here):

As PI

A computational investigation on the reaction paths and spectroscopic properties of crown ethers- Funding Agency BRNS (2019-2022)- Amount: 24.8 Lakhs

Spectroscopic investigation of the properties of low-lying electronic states of some chemopreventive retinyl nitrones and comparison of their light-induced properties with retinyliminium ions-Funding Agency CSIR (2012-2015) Amount: 12 Lakhs

Spectroscopic properties of some low-lying electronic states of alkali metal-rare gas and alkaline earth metal-rare gas molecules- Funding Agency DST(2009-2012) Amount: 5.46 Lakh

As Co-PI

1. Photophysical studies of some selected DNA damage reactions- Funding Agency CSIR (2012-2015) [Principal Investigator Prof. Sujit Kumar Ghosh VNIT , Nagpur]

Ph.D Scholars Guided as Supervisor:

Dr. Praveen Saini (Ph.D. Defense Viva 27th Jan 2017) [Currently at Schrödinger as Senior Scientist]

Dr. Sindhuja Sen (Ph.D. Defense Viva 2nd Dec 2020)

Mr. Dilawar Singh Sisodiya (Ongoing Ph.D.)

Ms. Rajeshwari Nikam (Ongoing Ph.D.)

Ms. Anisha Mishra (Newly Admitted for Ph.D.)

Some representative publications (For complete list click here):

>"The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system”

Dilawar Singh Sisodiya, Anjan Chattopadhyay* J. Chem. Phys. (Accepted, 2024, DOI: 10.1063/5.0206946)

>"A computational investigation on the photochemistry of the popular spin-trap agent N-tert-butyl-α-phenylnitrone (PBN) and thermal isomerization pathways of its photoproduct oxaziridine”

Rajeshwari Nikam, Anjan Chattopadhyay* Int. J. Quantum Chem. 2024;124:e27369. (DOI: 10.1002/qua.27369)

>"Conversion of amino-terephthalonitriles to multi-substituted single benzene fluorophores with utility in bioimaging"

Tanya Raghava, Anjan Chattopadhyay*, Subhadeep Banerjee*, Nivedita Sarkar Org. Biomol. Chem. 22 (2024) 364

>"Unexplored Isomerization Pathways of Azobis(benzo-15-crown-5): Computational Studies on a Butterfly Crown Ether”

Dilawar Singh Sisodiya, Sk. Musharaf Ali, Anjan Chattopadhyay* J. Phys. Chem. A 127 (2023) 7080

>"To quench or not: Extending a β-carboline fluorophore for TNT detection in aqueous media via simultaneous ESPT destabilisation and AIE"

Adarash Shukla, Dilawar Singh Sisodiya, Savita Chaudhary, Anjan Chattopadhyay*, Anupam Bhattacharya* J. Phys. Chem. B 127 (2023) 10025

>"Diamino-Terephthalonitrile-based Single Benzene Fluorophores Featuring Strong Solution State Fluorescence and Large Stokes Shifts"

Tanya Raghava, Subhadeep Banerjee*, Anjan Chattopadhyay* J. Org. Chem. 88 (2023) 15708

>“A DFT study on the reaction pathway involved in the metal ion-templated synthesis of benzo-21-crown-7(B21C7) from catechol and hexaethylene glycol ditosylate in presence of base”

Dilawar Singh Sisodiya, Sk. Musharaf Ali, Anjan Chattopadhyay* J. Phys. Org. Chem. 36 (2023) e4471

>“Amino-Terephthalonitrile Based Single Benzene Fluorophores with Large Stokes Shifts and Solvatochromic Behavior"

Tanya Raghava, Anjan Chattopadhyay*, Purushothaman Bhavana, Subhadeep Banerjee* Chem-Asian J (2023) e202201314

>“Revealing the Unexplored Mechanism of Photochemical Oxaziridine Conversion Process of 2H-imidazole 1-oxides"

Sindhuja Sen, Dilawar Singh Sisodiya, Rajeshwari Nikam, Anjan Chattopadhyay* ChemistrySelect 7 (2022) e202202371 doi.org/10.1002/slct.202202371

>“Exploring the reaction pathway involved in the dibenzo-18-crown-6 synthesis from catechol and bis(2-chloroethyl) ether in presence of base”

Dilawar Singh Sisodiya, Sk. Musharaf Ali, Anjan Chattopadhyay* J. Phys. Org. Chem.35 (2022) e4309

> "Photochemical Oxaziridine Conversion and Subsequent Lactam Formation Pathways of 3,5,5-trimethyl-1-pyrroline 1-oxide (3-Me-DMPO)" Sindhuja Sen, Dilawar Singh Sisodiya, Anjan Chattopadhyay* ISRAPS Bulletin 35 (2023) 30

> "The mechanism of photoconversion of cyclic dinitrone to oxaziridine and dioxaziridine: A computational investigation of an experimentally reported photochemical reaction" Sindhuja Sen, Dilawar Singh Sisodiya, Anjan Chattopadhyay* J. Phys. Org. Chem. 35 (2022) e4310

> “An Investigation on the Unexplored Photochemistry of 5,5-Dimethyl-1-Pyrroline 1-Oxide (DMPO)" Sindhuja Sen, Yasaswini Oruganti, Anjan Chattopadhyay* J. Phys. Chem A 123 (2019) 163

> “A Computational Study on the Photochemistry of 2,4,4‐Trimethyl‐1‐pyrroline 1‐Oxide and Investigation on the Reaction Paths of Its Photoproduct Oxaziridine" Sindhuja Sen, Anjan Chattopadhyay* ChemistrySelect 4 (2019) 12203

> "A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV-visible spectrum" Anjan Chattopadhyay*, Praveen Saini, Raymond Hakim, Adrian Komainda, Horst Köppel*, Chem.Phys. 509 (2018) 98

> "Exploring the isomerization paths of push-pull hexatrienes" Anjan Chattopadhyay*, Praveen Saini and Riddhish Pandharkar RSC Adv. 6 (2016) 88433

> “A Computational Investigation of the Photochemical Reaction Path of some Synthesized and Experimentally Analyzed Small-Chain Conjugated Nitrones" Praveen Saini, Mainak Banerjee and Anjan Chattopadhyay* J. Phys. Chem A 120 (2016) 396

> “Revealing the active role of the terminal CNO moiety in the photochemical oxaziridine conversion process of some chemopreventive retinyl nitrones through hybrid QM:QM and QM:MM ONIOM calculations” Praveen Saini and Anjan Chattopadhyay* Chem.Phys.Lett. 633 (2015) 6

> “A comprehensive spectroscopic investigation of α-(2-naphthyl)-N-methylnitrone: A computational study on photochemical nitrone-oxaziridine conversion and thermal E-Z isomerization processes” Praveen Saini and Anjan Chattopadhyay* RSC Adv. 5 (2015) 22148

> “Spectroscopic features of the low-lying singlet states of some N-alkyl retinylnitrone model systems and their involvement in oxaziridine formation” Praveen Saini and Anjan Chattopadhyay* RSC Adv. 4 (2014) 20466

> “Spectroscopic properties of the low-lying electronic states of RbHen (n = 1, 2) and their comparison with lighter alkali metal-helium systems” Anjan Chattopadhyay* J. Phys. B: At. Mol. Opt. Phys. 45 (2012) 035101

> “A comparative spectroscopic study of the excited electronic states of potassium-neon and potassium-helium systems” Anjan Chattopadhyay* Eur.Phys. J. D 66 (2012)325

> “Spectroscopic features of the low-lying electronic states of some sodium-helium and potassium-helium van der Waals systems” Anjan Chattopadhyay* J. Phys. B: At. Mol. Opt. Phys. 44 (2011) 165101

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Tanya Raghava, Anjan Chattopadhyay, Subhadeep Banerjee, Nivedita Sarkar Org. Biomol. Chem. 22 (2024) 364

Adarash Shukla, Dilawar Singh Sisodiya, Savita Chaudhary, Anjan Chattopadhyay, Anupam Bhattacharya J. Phys. Chem. B 127 (2023) 10025

Tanya Raghava, Subhadeep Banerjee, Anjan Chattopadhyay J. Org. Chem. 88 (2023) 15708

Tanya Raghava, Anjan Chattopadhyay, Purushothaman Bhavana, Subhadeep Banerjee Chem-Asian J (2023) e202201314

> "A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV-visible spectrum" Anjan Chattopadhyay, Praveen Saini, Raymond Hakim, Adrian Komainda, Horst Köppel, Chem.Phys. 509 (2018) 98

> "Exploring the isomerization paths of push-pull hexatrienes" Anjan Chattopadhyay, Praveen Saini and Riddhish Pandharkar RSC Adv.* 6 (2016) 88433

> “Spectroscopic properties of the low-lying electronic states of RbHe_n (n = 1, 2) and their comparison with lighter alkali metal-helium systems” Anjan Chattopadhyay* J. Phys. B: At. Mol. Opt. Phys. 45 (2012) 035101