Deepak Chopra

Chemical Crystallography

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Academic Details

Assistant Professor (April 2009 - August 2015),Chemistry, Indian Institute of Science Education and Research, Bhopal, India.

Post-Doc.University of Toledo, Ohio, USA (Oct 2007 to March 2009) in the field of X-ray Crystallography under the supervision of Prof. A. A. Pinkerton.

Post-doc. Indian Institute of Science, Bangalore under the supervision of Prof. T. N. Guru Row during Oct (2006-2007).

Ph.D. Chemical Crystallography, Solid State and Structural Chemistry Unit, Oct 2006; Indian Institute of Science, Bangalore under the supervision of Prof. T. N. Guru Row.

MS. Chemistry, Indian Institute of Science, May 2004.

BSc. Chemistry Honours, Jadavpur University, May 2001.

Profile Details

    Investigation of Intermolecular Interactions in Molecular crystals containing

    The existence of a given compound (organic, inorganic, metal-organic, macromolecule) in multiple phases is of significance in the understanding of structure-property relationships in crystalline compounds. This can arise from changes in molecular conformation or packing features in the crystal lattice. It is proposed to delineate the role and importance of different physical and chemical factors which aid the initial nucleation processes resulting in molecular recognition events and hence formation and growth of the nuclei. These nuclei aggregate together in the subsequent construction of the 3D assembly (utilizing the concept of symmetry) resulting in the formation of the solid. We are interested to evaluate the role of solvent polarity, sound and magnetic field which can influence the formation of polymorphs followed by subsequent characterization, scalability and reproducibility of these forms. These have subsequent implications in the drug industry especially in problems related to patent litigation and hence a complete investigation is deemed necessary.

    In situ Cryocrystallography

    In situ crystallization of a liquid, the subsequent determination of the molecular and crystal structure and consequently the study of intermolecular interactions is an area of contemporary interest. Most often such studies may allow for the generation of kinetically stable as well as thermodynamically stable crystalline forms. Nussbaumer and Boese first described the in situ cryocrystallization technique [http://www.ohcd-system.com.]. This technique can also be used to investigate phase transitions in cryo crystallized solids (active pharmaceutical ingredients and natural products), and to crystallize low-melting solids, ionic liquids and to generate polymorphs via different annealing procedures in compounds which are liquids at room temperature.

    Electron Density Analysis in Molecular Crystals

    Experimental Charge density studies from accurate X-ray data has only recently become a widely accepted tool to probe electronic structure and the charge distribution features in molecules that determines its intermolecular interactions. Furthermore one electron properties such as net atomic charges, electric field gradients, dipole moments and electrostatic potential derived from charge density experiments provides invaluable information that can guide the design of molecules for specified interactions. Furthermore, powerful insights into the nature and strength of hydrogen bonding with subsequent quantification in terms of topological parameters like electron density, Laplacian and local energy densities can be obtained. Such studies have been performed on active drug molecules to eludicate the role of electronic factors and understanding structure-drug activity relationships. Chemical carcinogens like poly-aromatic hydrocarbons, nitrosamines, opiates, dopamine (a neurotransmitter), phenothiazines have been studied using charge density analysis. Small biological molecules like nucleotides and steroidal molecules highlight the significance of molecular electrostatic potential as an important experimental parameter. Thus high-resolution X-ray data have been useful for obtaining predictions of chemical reactivity from molecular charge distribution. Recently, this field has caught the attention of inorganic chemists and the concept has been extended to understand structure, bonding and energetic in inorganic and organometallic materials. With this background, we intend to perform charge density analysis on molecules exhibiting biological activity and understand structure-reactivity relationships in materials.

    Investigation of Intermolecular Interactions in Molecular crystals containing organic fluorin

    The importance of strong and conventional H-bonding interactions has been well realised in the crystallographic literature. However the participation of halogens, particularly organic fluorine has remained controversial. It is of significance to realise the importance of weak intermolecular interactions involving organic fluorine in molecular solids. In this regard, such interactions have to be investigated both in presence and absence of strong H-bond donors and acceptors to delineate the contribution towards the stability of the crystal packing. Fluorine mediated interactions forms, dimeric motifs( hetero and homo- dimers of varying size), chains, chains of dimers utilizing the different symmetry elements to form the crystal. Furturistic studies are designed to understand the role of such weak interactions in different electronic and chemical environments of the fluorine atom.

Authors Title of Article Journal Year
Manjeet Singh
Deepak Chopra
Diversity in Mechanical Response in Donor Acceptor Coupled Cocrystal Stoichiomorphs Based on Pyrene and 1,8-Dinitroanthraquinone Systems
Details
Crystal Growth & Design 2018
U Ramamurty
M.S R.N. Kiran
Subhrajyoti Bhandary
Deepak Chopra
Crystal Structure-Mechanical Property Correlations in N-(3-Ethynylphenyl)-3-fluorobenzamide Polymorphs
Details
Crystal Growth & Design 2018
Deepak Chopra
Abhishek Sirohiwal
Dhananjay Dey
Crystal packing analysis of in situ cryocrystallized 2,2,2-trifluoroacetophenone
Details
Acta Crystallographica Section E 2018
T N Guru Row
M K Reddy
Deepak Chopra
S K Nayak
Rahul Shukla
Quantitative Investigation of intermolecular interactions in dimorphs of 3-Chloro-N-(2-fluorophenyl)benzamide and 2-Iodo-N-(4- bromophenyl)benzamide.
Details
Journal of Chemical Sciences 2018
T N Guru Row
M K Reddy
Deepak Chopra
S K Nayak
Rahul Shukla
Observation of 3D Isostructurality in halogen substituted N-benzoyl-N-phenylbenzamides .
Details
Journal of Molecular Structure 2018
Varun Rao
Pradip K Mondal
Deepak Chopra
Capturing the metastable state in the spontaneous and reversible Single-Crystal-to-Single-Crystal phase transition in riluzolium oxalate.
Details
CrystEngComm 2018
Rohit Bhowal
Subhrajyoti Bhandary
Manjeet Singh
Deepak Chopra
Observation of bending, cracking and jumping phenomena on cooling and heating of Tetrahydrate Berberine Chloride crystals
Details
CrystEngComm 2018
Subhrajyoti Bhandary
Deepak Chopra
Assessing the Significance of Hexafluorobenzene as a Unique Guest Agent through Stacking Interactions in Substituted Ethynylphenyl Benzamides
Details
Crystal Growth & Design 2018
V R Hathwar
Pradip K Mondal
Deepak Chopra
Characterization of electronic features of intermolecular interactions involving organic fluorine: Inputs from in situ cryo-crystallization studies on ‒F and ‒CF3 substituted anilines
Details
Journal of Fluorine Chemistry 2018
Pradip K Mondal
Ramees P P
Deepak Chopra
Synthesis and Characterization of Covalent Organic Framework (COF) having hexagonal topology using boronate linkages
Details
Journal of Chemical Sciences 2018
Deepak Chopra
Rahul Shukla
Characterization of the short O=C•••O=C π-hole tetrel bond in the solid state.
Details
CrystEngComm 2018
Pradip Kumar Mondal
Ziya Afroz
Ramees Peedika Paramban
Jagabandhu Sahoo
Deepak Chopra
Structural insights into salts and a salt polymorph of nitrogen containing small organic molecules
Details
Journal of Molecular Structure 2018
Deepak Chopra
Rahul Shukla
Similarities and differences in the crystal packing of halogen substituted Indole derivatives.
Details
Acta Crystallographica B 2018
Abhishek Sirohiwal
Deepak Chopra
Subhrajyoti Bhandary
Rahul Kadu
Sangit Kumar
Dispersion Stabilized Se/Te•••π Double Chalcogen Bonding Synthonsin insitu Cryocrystallized Divalent Organochalcogen Liquids.
Details
Crystal Growth & Design 2018
Subhrajyoti Bhandary
Deepak Chopra
Observation of rapid desolvation of hexafluorobenzene involving single-crystal-to-single-crystal phase transition in a non-porous organic host
Details
Crystal Growth & Design 2018
Subhrajyoti Bhandary
Y R Girish
K N Venugopala
Deepak Chopra
Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2H-1,2,3- triazol-4-yl](thiophen-2-yl)-methanone
Details
Acta Crystallographica Section E 2018
Rahul Shukla
Nicolas Claiser
Mohamed Souhassou
Claude Lecomte
Shah Jaimin Balkrishna
Sangit Kumar
Deepak Chopra
Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br···π interaction in an ebselen derivative via experimental and theoretical Electron Density Analysis
Details
IUCrJ 2018
Deepak Chopra
U Ramamurty
MSRN Kiran
Pradip Kumar Mondal
Quantitative investigation of the structural, thermal and mechanical properties in polymorphs of a fluorinated amide
Details
Chemistry - A European Journal 2017
A R Choudhury
H R Yadav
Pradip K Mondal
Deepak Chopra
Quantitative Characterization of supramolecular synthons involving fluorine atoms in the crystal structures of di- and tetra fluorinated benzamides.
Details
Acta Crystallographica B 2017
Deepak Chopra
Dhananjay Dey
Occurrence of 3D isostructurality in fluorinated phenyl benzamidines
Details
CrystEngComm 2017
Deepak Chopra
Dhananjay Dey
Quantitative Analysis of the solid state diversity in trifluoromethylated phenyl hydrazones
Details
Acta Crystallographica B 2017
Deepak Chopra
J Simpson
A Ibrar
I Khan
Rahul Shukla
Complex Electronic interplay of sigma-hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones.
Details
CrystEngComm 2017
R Shukla
T P Mohan
B Visalakshi
D Chopra
Synthesis, Crystal Structure and Theoretical Analysis of intermolecular interactions in two biologically active derivatives of 1,2,4-triazoles.
Details
Journal of Molecular Structure 2017
K Kasumbwe
R M Gleiser
K N Venugopala
D Chopra
S Bhandary
G B Dharma
B Odhav
Synthesis and characterization of a novel series of 1,4-dihydropyridine analogues for larvicidal activity against Anopheles arabiensis.
Details
Chemical Biology and Drug Design 2017
Rahul Shukla
B K Patel
A Mandal
Deepak Chopra
Impact of the complementary electronic nature of C–X and M–X halogens and intramolecular X⋯O interaction on supramolecular assemblies of Zn(II) complexes of o-halophenyl substituted hydrazides
Details
CrystEngComm 2017
Manjunath G Javoor
Pradip Kumar Mondal
Deepak Chopra
Cocrystals: A Review of Recent Trends in Pharmaceutical and Material Science Applications
Details
Mat.Sci.Res.Ind 2017
Dhananjay Dey
Venkatesh R Hathwar
Abhishek Sirohiwal
Deepak Chopra
Investigation of Chemical Bonding in In situ Cryocrystallized Organometallic Liquids
Details
CHEMPHYSCHEM 2017
Deepak Chopra
Jim Simpson
Amer Saeed
Rahul Shukla
Quantitative investigation of C-H...pi and other intermolecular interactions in a series of crystalline N-(substituted phenyl)-2-naphthamide derivatives
Details
CrystEngComm 2017
Subhrajyoti Bhandary
Deepak Chopra
Silicone Oil Induced Spontaneous Single-Crystal-to-Single-Crystal Phase Transitions in Ethynyl substituted ortho and meta-fluorinated benzamides
Details
Crystal Growth & Design 2017
Sudhir Mittapalli
Varun Rao
Pradip Kumar Mondal
Deepak Chopra
Exploring Solid State Diversity and Solution Characteristics in a Fluorine-Containing Drug Riluzole
Details
Crystal Growth & Design 2017
Dhananjay Dey
Deepak Chopra
Evaluation of the role of isostructurality in fluorinated phenyl benzoates
Details
Crystal Growth & Design 2017
G B Dharma Rao
K N Venugopala
Subhrajyoty Bhandary
M Pillay
Deepak Chopra
B E Aldhubiab
M Attimarad
K Mlisana
Design, synthesis and characterization of (1-(4-substitutedphenyl)-1H-1,2,3-triazol-4-yl)methyl 4-substitutedphenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates for their anti-tubercular activity
Details
Drug Design Development and Therapy 2016
Dhananjay Dey
R K Mondal
S Dhibar
C -H Lin
D Schollmeyer
Deepak Chopra
Insights into the supramolecular features in isopropyl malonic acid and n-butylmalonic acid: Inputs from PIXEL and Hirsfeld Surface Analysis.
Details
J.Mol.Struct 2016
Deepak Chopra
Rahul Shukla
Understanding the effect of substitution on the formation of S…F chalcogen bond
Details
J.Chem.Sci 2016
Deepak Chopra
Dhananjay Dey
Solvatomorphism in (Z)-4-fluoro-N'-(3-fluorophenyl) benzimidamide: the role of intermolecular O-H…F interaction.
Details
CrystEngComm 2016
Mark Spackman
Sajesh Thomas
Subhrajyoty Bhandary
Dhananjay Dey
Deepak Chopra
Energy Frameworks and a Topological Analysis of the Supramolecular Features in in situ Cryocrystallized Liquids: Tuning the Weak Interaction Landscape by Fluorination
Details
Physical Chemistry Chemical Physics (PCCP) 2016
Roshni Regunathan
Dhananjay Dey
Venkatesh Hathwar
Abhishek Sirohiwal
Deepak Chopra
Characterization of fluorine-centred ’F· · ·O’ σ-hole interactions in the solid state
Details
Acta Crystallographica B 2016
Deepak Chopra
Rahul Shukla
Crystallographic and Theoretical Investigation on the nature and characteristics of Type I C=S...S=C interactions
Details
Crystal Growth & Design 2016
Rahul Shukla
Deepak Chopra
Characterization of N...O non-covalent interactions involving σ-hole: "Electrostatics" or "Dispersion"
Details
Physical Chemistry Chemical Physics (PCCP) 2016
Pradip Kumar Mondal
Deepak Chopra
Crystal structure landscape in conformationally flexible organo-fluorine compounds
Details
CrystEngComm 2016
Sajesh P Thomas
Dhananjay Dey
Mark A Spackman
Deepak Chopra
‘Quasi-isostructural polymorphism' in molecular crystals: Inputs from interaction hierarchy and energy frameworks.
Details
Chemical Communications 2016
Deepak Chopra
H Andleeb
U Rana
S Khan
Piyush Panini
I Khan
S Hameed
J Simpson
Exploiting the role of molecular electrostatic potential, deformation density, topology and energetics in the characterization of S∙∙∙N and Cl∙∙∙N supramolecular motifs in crystalline triazolothiadiazoles.
Details
Crystal Growth & Design 2016
Piyush Panini
Deepak Chopra
Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)-F and CF3 group in organic flustrates.
Details
New Journal of Chemistry 2016
Subhrajyoti Bhandary
Piyush Panini
Deepak Chopra
Quantitative Investigation of Polymorphism in 3-(trifluoromethyl)-N-[2- (trifluoromethyl)phenyl]benzamide
Details
Crystal Growth & Design 2016
Abhishek Sirohiwal
Subhrajyoti Bhandary
Dhananjay Dey
Venkatesh R Hathwar
Deepak Chopra
“Conformational lock’’ via unusual intramolecular C–F…O=C and C–H…Cl–C parallel dipoles observed in in situ cryocrystallized liquids.
Details
Chemical Communications 2016
Rahul Shukla
Deepak Chopra
‘‘Pnicogen bonds’’ or ‘‘chalcogen bonds’’: exploiting the effect of substitution on the formation of P…Se noncovalent bonds.
Details
Phys.Chem.Chem.Phys 2016
Deepak Chopra
Rahul Shukla
Crystallographic and computational investigation of intermolecular interactions involving organic fluorine with relevance to the hybridization of the carbon atom.
Details
CrystEngComm 2015
Dhananjay Dey
Deepak Chopra
N-H•••π induced configurational isomerism and the role of temperature in the Z to E isomerization of 2-fluoro-Ń-(3-fluorophenyl) benzimidamide.
Details
CrystEngComm 2015
Piyush Panini
Deepak Chopra
Experimental and computational insights into the nature of weak intermolecular interactions in trifluoromethyl substituted isomeric crystalline N-methyl-N-phenylbenzamides.
Details
New Journal of Chemistry 2015
Deepak Chopra
Rahul Shukla
Exploring the Role of Substitution on the Formation of Se•••O/N Noncovalent Bonds
Details
The Journal of Physical Chemistry (A,B, and C) 2015
Rahul Shukla
B Visalakshi
T P Mohan
Deepak Chopra
Experimental and theoretical analysis of lp…π intermolecular interactions in derivatives of 1, 2, 4-triazoles
Details
CrystEngComm 2014
M Kaushik
Deepak Chopra
M Sathe
Piyush Panini
S Agrawal
Design and Synthesis of Cyclic Depsipeptide Containing Triazole (CDPT) Ring
Details
RSC Advances 2014
D Dey
S Ghosh
D Chopra
Quantitative evaluation of C-H…O and C-H…π intermolecular interactions in Ethyl-3-benzyl-1-methyl-2-oxoindoline-3-carboxylate and 3-methyl-but-2-en-1-yl-1,3-dimethyl-2-oxolidinine-3-carboxylate: Insights from PIXEL and Hirshfeld Analysis.
Details
J.Chem.Cryst 2014
Piyush Panini
B Odhav
Deepak Chopra
K N Venugopala
Quantitative analysis of intermolecular interactions in 7-hydroxy-4-methyl-2H-chromen-2-one and its hydrate
Details
Proc. Nat. Acad. Sci., Sect. A Phys. Sci. India, 2014
B Odhav
K N Venugopala
Piyush Panini
Deepak Chopra
Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: Quantitative inputs towards the energetics associated with crystal packing.
Details
Acta Crystallographica B 2014
Piyush Panini
Deepak Chopra
Experimental and theoretical characterization of short H-Bonds with organic fluorine in molecular crystals
Details
Crystal Growth & Design 2014
T P Mohan
Rahul Shukla
Piyush Panini
B Visalakshi
Deepak Chopra
Analysis of intermolecular interactions in 3-(4-fluoro-3-phenoxyphenyl)-1-((4-methylpiperazin-1-yl)methyl)-1H-1,2,4-triazole-5-thiol.
Details
Journal of Chemical sciences 2014
Vasu
Deepak Chopra
V Prakash
Dhananjay Dey
M Srinivas
Quantitative Insights into the crystal structures of nitro derivatives of ethyl (2E)-2-cyano-3-phenylprop-2-enoate: inputs from X-Ray Diffraction, DFT Calculations and Hirshfeld Surface Analysis,
Details
J.Chem.Cryst 2014
Pradip K Mondal
Deepak Chopra
Role of Polymorphism in Materials Science
Details
Mat.Sci.Res.Ind 2014
Deepak Chopra
B Visalakshi
T P Mohan
Dhananjay Dey
Computational Study of the formation of “short” centrosymmetric N-H•••S supramolecular synthon and related weak interactions in crystalline 1, 2, 4-triazoles,
Details
Crystal Growth & Design 2014
Tayur N Guru Row
Piyush Panini
Deepak Chopra
Venkatesh Hathwar
Revealing the polarizability of organic fluorine in the trifluromethyl group: Implications in supramolecular chemistry
Details
Crystal Growth & Design 2014
Deepak Chopra
Dhananjay Dey
In situ Cryocrystallization
Details
Resonance 2014
Deepak Chopra
Surpises in Crystal Chemistry of Sugars
Details
Organic Process Research & Development 2013
Deepak Chopra
Piyush Panini
Quantitative insights into energy contributions of intermolecular interactions in fluorine and trifluoromethyl substituted isomeric N-phenylacetamides and N-methylbenzamides,
Details
CrystEngComm 2013
Usma Gangwar
Raveesh
T P Mohan
Piyush Panini
Deepak Chopra
Quantitative crystal structure analysis of thiadiazoles derivatives
Details
CrystEngComm 2013
Tayur N Guru Row
M Kishore Reddy
Susanta K Nayak
Deepak Chopra
Disorder in mixed halogen containing benzanilides.
Details
CrystEngComm 2012
Piyush Panini
Deepak Chopra
Role of intermolecular interactions involving organic fluorine in trifluoromethylated benzanilides
Details
CrystEngComm 2012
Deepak Chopra
Is organic fluorine really not polarisable
Details
Crystal Growth & Design 2012
Angshuman R Choudhury
Piyush Panini
Gurpreet Kaur
Deepak Chopra
Structural Investigation of Weak Intermolecular Interactions in Fluorine Substituted isomeric N-benzylideneanilines.
Details
Crystal Growth & Design 2012
Deepak Chopra
Advances in Understanding of Chemical Bonding: Inputs from Experimental and Theoretical Charge Density Analysis
Details
The Journal of Physical Chemistry (A,B, and C) 2012
Deepak Chopra
K N Venugopala
Susanta K Nayak
Tayur N Guru Row
Insights into conformational and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates.
Details
CrystEngComm 2011
Tayur N Guru Row
Deepak Chopra
Role of Organic Fluorine in Crystal Engineering
Details
CrystEngComm 2011
T N Guru Row
M Kishore Reddy
Susanta K Nayak
Deepak Chopra
Role of Hetero-Halogen (F…X, X = Cl, Br, and I) or Homo-Halogen (X…X, X = F, Cl, Br, and I) Interactions in Substituted Benzanilides
Details
Crystal Growth & Design 2011
Tayur N Guru Row
Vasu
Deepak Chopra
K N Venugopala
Susanta K Nayak
Effect of substitution on molecular conformation and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5- carboxylates.
Details
CrystEngComm 2010
Tayur N Guru Row
Girish V Kunte
Deepak Chopra
Anshita Goirala
S A Shivasankar
Synthesis and characterization of bimetallic AlxCr1-x(acetylacetonate)3 precursors for their application to MOCVD of thin films of Cr-doped alumina and Cr-doped mullite
Details
Polyhedron 2010
Deepak Chopra
Vasu
G Darshan
J Saravanan
N-(X-Methylphenyl)-2-{(Z)-[(2,3,4-trimethoxyphenyl)methylidene]amino}-4,5,6,7- tetrahydro-1-benzothiophene-3-carboxamide, where X = 2 and 3.
Details
Acta Crystallographica Section E 2010
A Stash
Deepak Chopra
V V Zhurov
E A Zhurova
A A Pinkerton
Chemical Bonding and Structure-Reactivity Correlation in 17α-Estradiol: A Combined Experimental and Theoretical Electron Density Study.
Details
Journal of the American Chemical Society 2009