Investigations of vibrational spectra and bioactivity of ethyl N–[1–(piperidin–1–ylmethyl)benzimidazol–2–yl]carbamate
Journal Title: Bulletin of Pure and Applied Sciences Sec. C – Chemistry - Year 2018, Vol 37, Issue 1
Abstract
In this work, FT–IR and FT–Raman spectra of Ethyl N–[1–(piperidin–1–ylmethyl) benzimidazol–2–yl]carbamate have been recorded in the regions 4000–400 cm–1 and 3500–50 cm–1 respectively. The molecular structure, geometry optimization, intensities and vibrational wave numbers were obtained by DFT levels of theory B3LYP with 6–311G(d,p) standard basis set. The complete vibrational distributions were performed on the basis of the potential energy distribution (PED) of the vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and scaled values were compared with experimental FT–IR and FT–Raman data. The oscillator strength, wavelength and energy were also calculated by TD–DFT method. Molecular electrostatic potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6311G(d,p) level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESPs. Ethyl N–[1–(piperidin–1–ylmethyl) benzimidazol–2–yl]carbamate was screened for its antifungal activity.
Authors and Affiliations
D. Aruldhas
Keywords
Related Articles
- EP ID EP522246
- DOI 10.5958/2320-320X.2018.00004.3
- Views 143
- Downloads 0
Development of hetero metal organic frameworks of transition metal ions
Heterometallic metal organic frameworks (MOFs) of transition metal ions have been hydrothermally synthesized with 1,4–benzenedicarboxylic acid as the organic linker in ethanol medium. The synthesized MOFs are found to be...
Kinetics and Mechanism of the Silver (I)-Catalyzed Autoxidation of SO2 in Aqueous Solution and Its Inhibition by Benzoate and Amide Ions
In this paper we report that sodium benzoate and benzamide both are organics works as good inhibitor for SO2 oxidation in pH range 4.02-5.25 in the presence of silver (I). Based on the observed results following rate law...
Synthesis, spectral, thermal and antibacterial studies of oxovanadium(IV) complex of an azo dye derived from 4–aminoantipyrine
Synthesis of oxovanadium (IV) complex with anazodye 4–[(E)–(4–hydroxy–2,5–dimethylphenyl) diazenyl]–1,5–dimethyl–2–phenyl–1,2–dihydro–3H–pyrazol–3–one (HL) derived from 4–aminoantipyrine and 2,5-dimethylphenol are report...
Synthesis, structural characterization and uv analysis of praseodymium zirconate oxides
Nanoceramics can be utilized for various applications like electronic, ionic, thermal, optical and catalytic. In particular, the combination of a relatively large portion of interfacial or grain boundary atoms along with...
Photocatalytic degradation of an acidic dye and a basic dye using heterostructured photocatalyst
Most of the natural resources of drinking water are found to be contaminated with various toxic materials. One of the most relevant pollutants is organic dyes. Photocatalysis is a promising green technology for the remov...