• SUBODH S KHIRE

      Articles written in Journal of Chemical Sciences

    • On the cation–π interactions in 1,2-dihydro-1,2-azaborine

      SACHIN D YEOLE SUBODH S KHIRE CHANDRAKANT H SARODE KADU D PATIL

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      In recent years, it has become a strategy, and important area of research, to incorporate heteroatom into polycyclic aromatic compounds. Especially B/N containing aromatic compounds have been the topic of interest over the years, because of the isoelectronic nature of B–N bond with C=C bond. The substitutionof B–N in place of C=C brings many important electronic and structural changes in the system. This work presents the investigation of the interaction between different cations and the π-cloud of the 1,2-dihydro-1,2-azaborine molecule using quantum chemical investigations at the MP2/aug-cc-pVDZ level of theory. The nature of interactions has been gauged by employing the energy decomposition analysis and molecular electron density critical point calculations. Further, the changes in N–H, B–H and C–H bond vibrational frequencies due to thecation binding were also investigated. Among the cations studied in this work, Be 2+ is found to provide the best compromise between size and charge as revealed by its high interaction energy and presence of electron density three critical points.

    • Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules

      SUBODH S KHIRE NITYANANDA SAHU SHRIDHAR R GADRE

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      The requirement of huge computational resources makes quantum chemical investigations on large molecules prohibitively difficult. In particular, calculating the vibrational IR/Raman spectra of large molecules employing correlated ab initio theory is a herculean task. The present article brings out the utility of ourmolecular tailoring approach (MTA)-based software for accurate yet economic spectral calculations employing one or more desktop computers. Hartree-Fock and density functional theory-based benchmark calculations on test cases containing over 175 atoms and over 2300 basis functions show excellent agreement with their full calculations (FC) counterparts with large savings in the computer time and memory/hard disk requirements. These savings are even more impressive at MP2 level of theory. Our MTA-based software thus represents an art-of-the-possible for computing vibrational IR/Raman spectra using a handful of desktop machines

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