Surajit Nandi

Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using computational studies

A simple and convenient method for the construction of substituted cycloheptenones from 1-bromoocta-1,7-diene-3-ols has been developed. The reaction involves Pd(0)-catalyzed intramolecular 7-exo-trig cyclization followed by Pd(II)-catalyzed oxidation of cyclic alcohol. The course of the reaction pathway has been evaluated using DFT calculations.

A coordination-assisted general approach to nickel-based nano metallogels

NiCl2·6H2O, in the presence of a wide range of amines, forms a green gel in protic solvents. UV-Vis studies indicate the initial formation of a square planar species which is transformed into tetrahedral or octahedral components. Theoretical studies indicate the presence of cis-Ni(OMe)2(MeOH)4 as one of the major components of the gel. This study reveals that metallogel formation does not necessarily require synthetically designed ligands with pre-defined coordination sites.

Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search

HCN oligomerization is considered to be one of the important pathways in chemical evolution. Nucleobases, aminoacids, and many other complex organic molecules can evolve through this pathway. We report an explorative study based on an automated reaction search method that avoids the cognitive bias present when searching chemical reaction space. We discuss the chemical space of the HCN dimer in detail, and the important trimers and tetramers are discussed briefly. A component-wise molecular-fingerprint-based methodology is proposed to identify molecular similarity. We present four different thermal routes to cis/trans-2,3-diaminomaleonitrile and 4-amino-1H-imidazole-5-carbonitrile, which are important intermediates in prebiotic chemistry.