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Correlation and prediction of molecular structure and reactivity of small molecules in the solution state is routinely done by organic chemists. However such correlation of structure and reactivity in the solid state is seldom encountered in the literature. Ability to predict reactivity in the solid state could be very useful in designing green solvent less reactions and gaining insight into the stability of functional molecular solids.
Investigation of the intermolecular acyl-transfer reactivity in molecular crystals of myo-inositol ortho- ester derivatives and its correlation with crystal structures enabled us to identify the essential parameters to support efficient acyl-transfer reactions in crystals. This information could be used to identify another reactive crystal through a data-mining study of the Cambridge Structural Database. The successful identification of reactive crystals opens up a new method for the detection of molecular crystals capable of exhibiting acyl-transfer reactivity.
Associated recent publications:
1. K. Shobhana, M. S. Shashidhar, M. M. Bhadbhade, Cryst. Growth. Des. 2017, 17, 117-126; DOI: 10.1021/acs.cgd.6b01322.
2. M. I. Tamboli, S. Krishnaswamy, R. G. Gonnade, M. S. Shashidhar, Acta Cryst. 2016, C72, 875-881. https://doi.org/10.1107/S205322961601603X.
3. M. I. Tamboli, M. S. Shashidhar R. G. Gonnade, S. Krishnaswamy, Chemistry A European Journal 2015, 21, 13676-13682.
4. M. I. Tamboli, V. Bahadur, R. G. Gonnade, M. S. Shashidhar, Cryst. Growth. Des. 2015, 15, 1226–1232. http://dx.doi.org/10.1021/cg501620g,
5. M. I. Tamboli, V. Bahadur, R. G. Gonnade, M. S. Shashidhar, Acta Cryst. 2014, C70, 1040-1045. doi:10.1107/S2053229614021834.
6. M. I. Tamboli, S. Krishnaswamy, R. G. Gonnade, M. S. Shashidhar, Cryst. Growth. Des. 2014, 14, 4985−4996. http://pubs.acs.org/doi/pdf/10.1021/cg5005227.
7. Tamboli, S. Krishnaswamy, R. G. Gonnade, M. S. Shashidhar, Chem. Eur. J. 2013, 19, 12867-12874. |