Programs
- M. Tech. in Automotive Engineering -
- Fellowship In Interventional Pulmonology and Pulmonary Critical care - Fellowship
Publication Type : Journal Article
Publisher : Journal of Molecular Structure
Source : Journal of Molecular Structure, 2019, 1180, 300-306
Url : https://www.sciencedirect.com/science/article/abs/pii/S0022286018313747
Campus : Mysuru
Department : Chemistry
Year : 2019
Abstract : Azepines derived molecules are of great interest because of their multi-drug like properties and thus advantageous in biomedical field. Herein, a novel route is described for the synthesis of an azepine-based molecule, 10,11-Dibromo-10,11-dihydro- 5H-dibenzo[b,f]azepine-5-carbonyl chloride (DACC) by using dibutyltin dilaurate (DBTDL) as catalyst. The structure of DACC was elucidated by using FT-IR, NMR, and mass spectroscopic techniques. Several density functionals were considered for the study of the molecular properties of the synthesized compound. The global and local reactivity descriptors were estimated by using Conceptual Density Functional Theory (CDFT). The active sites suitable for the nucleophilic and electrophilic attacks were selected by linking them with the Fukui indices, Parr functions and condensed Dual Descriptor f(r). Finally, the bioactivity scores for the studied molecule were predicted through different methodologies.
Cite this Research Publication : K. Shiva Prasad*et al.,“Chemical synthesis, spectroscopic studies, chemical reactivity properties and bioactivity scores of an azepin-based molecule” Journal of Molecular Structure, 2019, 1180, 300-306. DOI:10.1016/j.molstruc.2018.11.061