The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational analysis has been performed at the density functional theory (DFT) method with various basis sets in the ground state. The results of vibrational wave numbers are in good agreement with the experimental spectra (Infrared and Raman). Energy gap of the molecule is evaluated using frontier molecular orbital energies (HOMO-LUMO). The frontier energy gap value reveals the chemical reactivity and intermolecular charge transfer occur within the molecule. Global chemical descriptors provide the local and global softness and local reactivity parameters used to identify the nucleophilic and electrophilic behavior of a specific site within the compound. The dimer structure is performed to evaluate the intermolecular hydrogen bond (O–H–O). The title molecule is capable of receiving second harmonic generation (SHG) is due to high value of hyperpolarizability indicates the NLO activity of the molecule. Apart from NLO entities, aromaticity and the molecular electrostatic potential surface (MEP) explain the hydrogen bonding and provide the reactive behavior of the molecule. The Mulliken population analysis leads to redistribution of electron density in the ring.

No abstract

The study was undertaken to document the elasmobranch diversity and their abundance along Wadge Bank. Species were collected fortnightly during June 2015 to May 2016 from three landing centres viz., Chinnamuttom,Colachel and Vizhinjam of Wadge Bank. A total of 1,575 specimens were collected during the period and 44 species were identified belonging to 8 orders, 13 families and 25 genera. Among the recorded \families,Carcharhinidae is the most dominant family with 12 species. The Colachel landing centre was rich in diversity with 43 species followed by Chinnamuttom 39 species and Vizhinjam26 species. The highest Shannon Weiner diversity (H’ value) was observed at Colachel (4.17) followed by Chinnamuttom (4.11) and Vizhinjam (3.76). The Margalef’s species richness (‘d’) value was assessed at Colachel (4.55) followed by Chinnamuttom (4.01) and Vizhinjam (2.91). The Pielou’s evenness (J’) estimated was 0.7786, 0.7700 and 0.8005respectively, for Chinnamuttom, Colachal and Vizhinjam. The highest taxonomic diversity value was observed at Colachel (60.33) and the lowest during at Vizhinjam (54.08). Among the three landing centres studied, the total phylogenetic diversity (sPhi+) was found to be the lowest at Vizhinjam (940) and highest at Colachel landing centre (1720). Bray Curtis similarities measure was also calculated, fish communities were separated into several clusters based on seasons. The conservation of elasmobranchs and the management measures to be followed along the Wadge Bank is also discussed.

No abstract

No abstract