Crystal Packing Analysis of In situ Cryocrystallized 2, 2, 2-trifluoroacetophenone

Dhananjay Dey, Abhishek Sirohiwal and Deepak Chopra*

Acta Crystallographica Section E, 2018, E74, 607-612.

Cover page in Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials (Volume 73, Part 5, October 2017)

Quantitative Analysis of the Solid State Diversity in Trifluoromethylated Phenylhydrazones 

Dhananjay Dey and Deepak Chopra*

Acta Cryst. B73, 2017, 781-793. 

Evaluation of the role of isostructurality in fluorinated phenyl benzoates 

Dhananjay Dey and Deepak Chopra*

Cryst. Growth Des., 2017, 17, 5117-5128. 

Silicone Oil Induced Spontaneous Single-Crystal-to-Single-Crystal Phase Transitions in Ethynyl substituted ortho and meta-fluorinated benzamides

                                             Subhrajyoti Bhandary and Deepak Chopra*

Cryst. Growth Des., 2017, 17, 4533-4540.

Quantitative investigation of C-H...pi and other intermolecular interactions in a series of crystalline N-(substituted phenyl)-2-naphthamide derivatives

Rahul Shukla, Amer Saeed, Jim Simpson and Deepak Chopra*

CrystEngComm, 2017, 19, 5473-5491.

Investigation of Chemical Bonding in In situ Cryocrystallized Organometallic Liquids 

Abhishek Sirohiwal, Venkatesh R. Hathwar, Dhananjay Dey,  and  Deepak Chopra* 

ChemPhysChem, 2017, 18, 2859-2863.

Cocrystals: A Review of Recent Trends in Pharmaceutical and Material Science Applications

M. G. Javoor, Pradip Kumar Mondal and Deepak Chopra*

Mat. Sci. Res. India; 14(1), 09-18 (2017).

Complex Electronic interplay of sigma and pi-hole interactions in crystals of halogen substituted 1, 3, 4-Oxadiazol-2(3H)-thiones

Rahul Shukla, Imtiaz Khan, Alia Ibrar, Jim Simpson and Deepak Chopra*

CrystEngComm,  2017, 19, 3485-3498.

Quantitative Characterization of "new" supramolecular synthons involving fluorine atoms in the crystal structures of di- and tetra fluorinated benzamides 

Pradip Kumar Mondal, Hare Ram Yadav,  Angshuman R Choudhury, and Deepak Chopra*

Acta Cryst. B73, 2017, 805-819.

Characterization of Fluorine Centered "F...O" σ-hole Interaction in Solid-State  

Abhishek Sirohiwal, Venkatesh R. Hathwar, Dhananjay Dey,  Roshni R,  and  Deepak Chopra* 

Acta Crystallographica Section B, 2017, 73, 140-152.

Scientific commentary -

Acta Cryst. , 2017, B73, 136-137. 

Exploring Solid State Diversity and Solution Characteristics in a fluorine-containing drug Riluzole

Pradip Kumar Mondal, Varun Rao,  Sudhir Mittapalli, and Deepak Chopra*

Cryst. Growth Des., 2017, 17, 1938-1946.

Impact of Complementary Electronic Nature of C-X and M-X Halogens and Intramolecular X...O Interaction in Supramolecular Assemblies of Zn (II) Complexes of O-Halophenyl Substituted Hydrazides

Arkalekha Mandal, Bhisma K Patel *, Rahul Shukla, D. Chopra *

CrystEngComm, 2017, 19, 1607-1619.

Synthesis and characterization of a novel series of 1,4-dihydropyridine analogues for larvicidal activity against Anopheles arabiensis

G.B. Dharma Rao , S. Bhandary , D. Chopra *, K. N. Venugopala , R. M. Gleiser , L. Kasumbwe , B. Odhav 

Chem. Bio. Drug Des., 2017, 90, 397-405.

Synthesis, Crystal Structure and Theoretical Analysis of intermolecular interactions in two biologically active derivatives of 1,2,4-triazoles

Rahul Shukla, T. P. Mohan, B. Vishalakshi, Deepak Chopra*

J. Mol. Struct, 2017, 1134, 426-434

Quantitative investigation of the structural, thermal and mechanical properties in polymorphs of a fluorinated amide

Pradip Kumar Mondal, M.S.R.N Kiran, U. Ramamurthy,* and Deepak Chopra*

Chem. Eur. J., 2017, 23, 1023-1027

Characterization of non-classical C-Br∙∙∙p interactions in (E)-1,3-dibromo-5-(2-(ferrocenyl)vinyl)benzene and related derivatives of ferrocene

Rahul Shukla, Piyush Panini, C. John McAdam, Brian H. Robinson, Jim Simpson*, TeiTagg and Deepak Chopra*

J. Mol. Struct, 2017, 1131, 16-24

Occurrence of 3D isostructurality in fluorinated phenyl benzamidines

Dhananjay Dey and Deepak Chopra*

CrystEngComm, 2017, 19. 46-63 

Crystallographic and Theoretical Investigation on the nature and characteristics of Type I C=S...S=C interactions

Rahul Shukla and Deepak Chopra* 

Cryst. Growth Des., 2016, 16, 6734-6742       

Energy Frameworks and a Topological Analysis of the Supramolecular Features in in situ Cryocrystallized Liquids: Tuning the Weak Interaction Landscape by Fluorination   

Dhananjay Dey, Subhrajyoti Bhandary, Sajesh P. Thomas, Mark A. Spackman and Deepak Chopra* 

Phys. Chem. Chem. Phys, 2016, 18, 31811-31820

Characterization of N...O non-covalent interactions involving σ-hole: "Electrostatics" or "Dispersion"

Rahul Shukla and Deepak Chopra* 

Phys. Chem. Chem. Phys, 2016, 18, 29946-29954  

Solvatomorphism in (Z)-4-fluoro-N'-(3-fluorophenyl) benzimidamide: the role of intermolecular O-H...F interaction 

Dhananjay Dey and  Deepak Chopra* 

CrystEngComm, 2016, 18, 8291-8300

Understanding the effect of substitution on the formation of S…F chalcogen bond  

Rahul Shukla and Deepak Chopra

J. Chem. Sci, 2016, 128, 1589-1596. 

Insights into the supramolecular features in isopropylmalonic and n-butylmalonic acids: Inputs from PIXEL and Hirshfeld surface analysis

Dhananjay Dey, Ranjan Kumar Mondal, Subhendu Dhibar, Chia-Her Lin, Dieter Schollmeyer, Deepak Chopra* and Biswajit Dey*

J. Mol. Struct, 2016, 1122, 29-36 

“Conformational lock” via unusual intramolecular C-F···O=C and C-H···Cl-C parallel dipoles observed in in situ cryocrystallized liquids

Dhananjay Dey, Subhrajyoti Bhandary, Abhishek Sirohiwal, V Hathwar and Deepak Chopra*

Chem. Commun. 2016, 52, 7225-7228

“Pnicogen bond” or “Chalcogen bond”: Exploiting the effect of substitution on the formation of P…Se noncovalent bonds

Rahul Shukla and Deepak Chopra* 

        Phys. Chem. Chem. Phys. 2016, 18, 13820-13829

Quantitative Investigation of Polymorphism in 3- (trifluoromethyl)-N-[2-(trifluoromethyl)phenyl] benzamide 

Piyush Panini, Subhrajyoti Bhandary and Deepak Chopra*

Cryst. Growth Des., 2016, 16, 2561-2572 

Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)-F and CF3 group in organic flustrates

Piyush Panini, Rajesh G. Gonnade, Deepak Chopra*

New J. Chem. 2016, 40, 4981-5001

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 

Imtiaz Khan, Piyush Panini, Salah Ud-Din Khan, Usman Ali Rana, Hina Andleeb, Deepak Chopra*, Shahid Hameed, Jim Simpson 

Cryst. Growth Des. 2016, 16, 1371–1386

'Quasi-isostructural polymorphism' in molecular crystals:  Inputs from interaction hierarchy and energy frameworks

 Dhananjay Dey, Sajesh P. Thomas, Mark A. Spackman and Deepak Chopra*

Chem. Commun. 2016, 52, 2141-2144 

Crystal structure landscape in conformationally flexible organo-fluorine compounds   

 Pradip Mondal and Deepak Chopra*

CrystEngComm, 2016, 18, 48-53   

Flexibility analysis of Native Pyridoxal Kinase and its complexes with ATP and ADP: A Molecular Dynamics Simulation Study

Sachin Patodia, Deepak Chopra, Anant Vijay Varma, Swaminathan Subramanyam, Ashima Bagaria

 Int. J. Comp. Bio. (IJCB), 2015, 4, 03-09  

Exploring the Role of Substitution on the Formation of Se...O/N Noncovalent Bonds.

 Rahul Shukla and Deepak Chopra*

J. Phys. Chem. B, 2015, 119, 14857-14870 

Quantitative Analysis of Intermolecular Interactions in the Crystal Structure of 4-(2-(ethoxymethyl)phenyl)-1Hpyrazol-3-ol

Rahul Shukla, C. Shripanavar, Deepak Chopra*, Bubbly SG and SB Gudennavar

Structural Chemistry and Crystallography Communication, 2015 

Experimental and computational insights into the nature of weak intermolecular interactions in trifluoromethyl substituted isomeric crystalline N-methyl-N-phenylbenzamides.

      Piyush Panini and Deepak Chopra*

     New. J. Chem.,  2015,  39,  8720-8738.

N-H···π induced configurational isomerism and the role of temperature in the Z to E  isomerization of 2-fluoro-Ń-(3-fluorophenyl) benzimidamide. 

 Dhananjay Dey and Deepak Chopra*

 CrystEngComm, 2015, 17, 5288-5298.     

Crystallographic and computational investigation of intermolecular interactions involving  organic fluorine with relevance to the hybridization of the carbon atom. 

 Rahul Shukla and Deepak Chopra*

 CrystEngComm, 2015, 17, 3596-3609.[This article has been selected as Cover Page]

[Cover Page Design by Vijay Singh Parmar (BS-MS, IISER Bhopal)]   

The Art of in situ Cryocrystallization. 

 Dhananjay Dey and Deepak Chopra*

 Resonance, 2014, 19, 1104-1114.  

[BOOK CHAPTER]: “Understanding of Non-covalent Interactions Involving Organic Fluorine”  in the book entitled “Hydrogen Bonded Supramolecular Structures”.

 Piyush Panini and Deepak Chopra* 

 Lecture Notes in Chemistry, 2014, 87, 37-67. Springer - Verlag, Berlin.   

Molecular Dynamics Simulation of Proteins: A Brief Overview. 

 Sachin Patodia, A. Bagaria* and Deepak Chopra*

 J Phys Chem Biophys. 2014, 4, 1000166.    

Revealing the polarizability of organic fluorine in the trifluomethyl group: Implications in  supramolecular chemistry.

 V. R. Hathwar, Deepak Chopra*, Piyush Panini, T. N. Guru Row

 Cryst. Growth Des. 2014, 14, 5366-5369. 

Computational Study of the formation of “short” centrosymmetric N-H···S supramolecular  synthon and related weak interactions in crystalline 1, 2, 4-triazoles.

 Dhananjay Dey, T. P. Mohan, B. Vishalakshi and Deepak Chopra*

 Cryst. Growth Des. 2014, 14, 5881-5896.   

Analysis of intermolecular interactions in 3-(4-fluoro-3-phenoxyphenyl)-1-((4-methylpiperazin-1-yl)methyl)-1H-1,2,4-triazole-5-thiol.

Piyush Panini, Rahul Shukla, T. P. Mohan, B. Vishalakshi and Deepak Chopra*

J. Chem. Sci. 2014, 126, 1337-1345. 

Role of Polymorphism in Materials Science. 

Pradip Kumar Mondal and Deepak Chopra* 

Mat. Sci. Res. Ind., 2014, 11, 43-50. 

Quantitative insights into the crystal structures of nitro derivatives of ethyl (2E)-2-cyano-3-phenylprop-2-enolate: Inputs from X-ray Diffraction, DFT calculations and Hirshfeld Surface Analysis,

 Dhananjay Dey and Deepak Chopra*

 J. Chem. Cryst., 2014, 44, 450-458

Experimental and Theoretical Characterization of Short H‑Bonds with Organic Fluorine in Molecular Crystals.

Piyush Panini and Deepak Chopra*

Cryst. Growth Des., 2014, 14, 3155-3168.

Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.

 Piyush Panini, K. N.Venugopal, B. Odhav and Deepak Chopra*

 Acta Cryst. 2014, B70, 681-696. 

Quantitative Analysis of Intermolecular Interactions in 7-Hydroxy-4-methyl-2H-chromen-2-one and Its Hydrate.

 Piyush Panini, K. N. Venugopala, B. Odhav, Deepak Chopra*

 Proc. Natl. Acad. Sci., India, Sect. A Phys. Sci. 2014, 84, 281–295.  

Quantitative Evaluation of C–H...O and C–H...pi Intermolecular Interactions in Ethyl-3-benzyl-1- methyl-2-oxoindoline-3-carboxylate and 3-Methyl-but-2-en-1-yl-1,3-dimethyl-2-oxoindoline-3-carboxylate: Insights from PIXEL and Hirshfeld Analysis.

 Dhananjay Dey, S. Ghosh, Deepak Chopra*

J. Chem. Cryst., 2014, 44, 131–142 D.  

Quantitative Crystal Structure Analysis of  (E)-1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine, 

Dhananjay Dey, C. S. Shripanavar, K. Banerjee, and  Deepak Chopra* 

J. Cryst.,  2014 

 Experimental and theoretical analysis of l.p...pi intermolecular interactions in derivatives of

 1,2,4-triazoles.

 Rahul Shukla, T. P. Mohan, B. Vishalakshi and Deepak Chopra*,                

 CrystEngComm,. 2014, 16, 1702-1713.  

Quantitative crystal structure analysis of thiadiazoles derivatives.

 Piyush Panini, T. P. Mohan, Raveesh, U. Gangwar, Deepak Chopra*

 CrystEngComm. 2013, 15, 4549-4564.  

Quantitative insights into energy contributions of intermolecular interactions in fluorine and  trifluoromethyl substituted isomeric N-phenylacetamides and N-methylbenzamides.         

 Piyush Panini & Deepak Chopra*

 CrystEngComm. 2013, 15, 3711-3733. 

Surprises in Crystal Chemistry of Sugars, 

 Deepak Chopra*

 Org. Process Res. Dev., 2013, 17, 455–456.  

Advances in Understanding of Chemical Bonding: Inputs from Experimental and 

Theoretical  Charge Density Analysis.  

 Deepak Chopra*

 J. Phys. Chem. A, 2012, 116, 9791–9801. [This article has been selected as Cover Page]

[Cover Page Design by Arghyadeep Dash]  

Structural Investigation of Weak Intermolecular Interactions in Fluorine Substituted Isomeric N‑Benzylideneanilines

Gurpreet Kaur#, Piyush Panini#, Deepak Chopra* and Angshuman Roy Choudhury*

Cryst. Growth Des. 2012, 12, 5096−5110  

Role of intermolecular interactions involving organic fluorine in trifluoromethylated  benzanilides. 

Piyush Panini and Deepak Chopra*, 

CrystEngComm. 2012, 14, 1972 –1989. 

 [Cited as Hot Article in CEC: http://blogs.rsc.org/ce/category/hot-article/].  

 Crystal and Molecular Structure of 2-Amino-3-Ethyl Carboxamido-4-Methyl-5-Carboxy Ethyl Thiophene.

Dhananjay Dey, V. Prakash, Vasu, J. Saravanan, Deepak Chopra*           

Cryst. Struc. Theory and App., 2012, 1, 92-96.  

"Is Organic Fluorine really "not" Polarizable?" 

 Deepak Chopra*

 Cryst. Growth & Design. 2012, 12, 541 – 546.   

Evaluation of the role of disorder organic fluorine in crystal packing: insights from substituted   benzanilides.

 Susanta K. Nayak, M. K. Reddy, T. N. Guru Row*, Deepak Chopra*

 CrystEngComm, 2012, 14, 200 – 210.  

Role of Organic Fluorine in Crystal Engineering.

 Deepak Chopra, T. N. Guru Row. 

 CrystEngComm (Highlight), 2011, 13, 2175-2186.

 The Highlight has been selected as a CrystEngComm  Hot Article:  [//blogs.rsc.org/ce/2011/02/23/highlight-organic-fluorine-in-crystal-engineering/]  

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.

Susanta K. Nayak, M. Kishore Reddy,  T. N. Guru Row, Deepak Chopra. 

Cryst. Growth. Des., 2011, 11, 1578-1596.  

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.

 S. K. Nayak, K. N. Venugopala, Deepak Chopra, T. N. Guru Row. 

 CrystEngComm., 2011, 13, 591-605.