%0 Journal Article
%T Molecular Structure and Vibrational Analysis of 2-(4-methoxyphenyl)-2, 3-dihydro-1h-perimidine Using Density Functional Theory - Molecular Structure and Vibrational Analysis of 2-(4-methoxyphenyl)-2, 3-dihydro-1h-perimidine Using Density Functional Theory - Open Access Pub
%A A.Nathiya a H.Saleem a T.Jayakumar b A.Rajavel b N.Ramesh Babu c
%J OAP | Home | Journal of New Developments in Chemistry | Open Access Pub
%D 2018
%X The compound 2-(4-methoxyphenyl)-2, 3-dihydro-1H-perimidine (MPDP) was synthesized. The molecular structure and its functional groups were characterized with the help of Fourier Transform Infrared: FTIR/ Fourier Transform FT-Raman spectra in the regions of 400-4000/50-4000cm-1, respectively. The geometrical parameters, harmonic vibrational wavenumbers, Infrared (IR) & Raman scattering intensities, Nuclear Magnetic Resonance (NMR) chemical shift and Ultraviolet-Visible (UV-Vis) spectra were computed using B3LYP/6-311++G(d,p) level of theory. The complete vibrational analysis were made on the basis of Potential energy distribution (PED) calculation with the help of VEDA4 programme. The Highest occupied molecular orbital (HOMO) ¨C Lowest unoccupied molecular orbital (LUMO) energy gap and intra-molecular charge transfer (ICT) were studied using NBO analysis. The first order hyperpolarizability (¦Â0) and other related properties (¦Â, ¦Á0, ¦¤¦Á) of MPDP were computed. The molecular electrostatic potential (MEP), Mulliken atomic charges were calculated using the same level of theory. In addition, the various thermodynamic parameters were also calculated. DOI10.14302/issn.2377-2549.jndc-17-1488 Perimidine derived schiff base have been extensively studied in recent years owing to their great variety of biological activity such as, anti-malarial, antibacterial, anti-tumoral, antiviral activities, etc. 1, 2, 3, 4, 5, 6. Higher ¦Ð acidity and the presence of more than one hetero atom in pyrimidine play an important role in its co-ordination chemistry, compared to that of pyridine bases, and serve as better models in biological systems 7, 8, 9. Because of perimidine group of organic molecules are reported at scarce. Usually the heterocyclic compounds are used to drug designing in the organic system and the great importance due to possible promising in medical applications 10, 11, 12, 13, 14, 15, 16. Such compounds undergo oxidative aromatization and hydrolysis of the dihydropyrimidine ring. Preparative methods have been developed to facilitate the selective oxidative aromatization or hydrolytic elimination of the dihydropyrimidine fragment of the compounds 17. This kind of compound have been attractive for physicochemical applications of non-linear optical 18, electrical property 19, chelating agents in metal¨Cligand chemistry as fluorescent liquid crystals 20. Dihydropyrimidinones, the product of the Biginelli reaction, are also widely used in the pharmaceutical industry as calcium channel blockers and alpha-1 antagonists 21. Moreover, some bioactive alkaloids such as
%U https://www.openaccesspub.org/jndc/article/454