Structural,Computational and 3D Interaction Energy Calculations of the Compound 2-chloro-3-(1-napthyl)-5,5-dimethyl-2-cyclohexenone

Crystallography Reports - The molecular structure of 2-chloro-3-(1'-napthyl)-5,5-dimethyl-2- cyclohexenone was determined by single crystal X-ray diffraction. The compound crystallized in a...     

Molecular polarizability in the structural studies of halogenated pyrimidines

Bond and molecular polarizabilities of 2-amino-4,6-dichloropyrimidine and 2,4,6-trifluoropyrimidine have been evaluated by quantum mechanical δ-function potential model and molecular vibration methods. The longitudinal bond polarizabilities of CC, CCl and CF bonds confirm the earlier view that the 2,4 and 6 carbon atoms of the pyrimidine molecule are aliphatic in nature while the carbon in position five, being in the meta position to each of the nuclear nitrogens, has a certain degree of aromatic character. The results are discussed fully in comparison with X-ray structural data, and chemical reactions.     

Simple and Efficient Process for the Large-Scale Preparation of Agomelatine: An Antidepressant Drug

A simple and efficient process for the large-scale preparation of agomelatine (1), an antidepressant drug is, described. Agomelatine was prepared in a linear manner starting from readily available, inexpensive 2-naphthol. Key steps in the synthesis are Friedel–Crafts acylation of 2-naphthyl acetate with chloroacetyl chloride, reduction of keto intermediate, and nucleophilic displacement of chloro intermediate with sodium diformylamide. A systemic approach was described to streamline the process into a robust scalable process by controlling the impurities.