Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis.
ABSTRACT FT-IR and FT-Raman spectra of the 2-(4-Bromophenyl)-1H-benzimidzole were recorded and analyzed in the solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using Hartree-Fock and density functional method (B3LYP) with 6-31G(d,p) basis set. The potential surface scan study was carried out for the conformation of theoretical structure. Detailed interpretation of the vibrational spectra had been carried out with the aid of the normal coordinate analysis. Chemical interpretation of hyperconjugative interaction was done by natural bond orbital analysis.
Article: Desired form of polymorphism of 6-chloro-2,4-dinitroaniline crystals grown by controlled growth temperature in melt growthJournal of Thermal Analysis and Calorimetry 05/2013; · 1.60 Impact Factor
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ABSTRACT: Benzimidazoles are very useful building blocks for the development of molecules that are important in medicinal chemistry. 2- Substituted benzimidazole derivatives have found applications as diverse therapeutic agents, including antiulcers, antihypertensives, antivirals, antifungals, anticancers, and antihistaminics. Because of their importance, the methods for their synthesis have become a focus of Synthetic Organic Chemists. However, we failed to locate report in the literature that covers various efforts that have been made for the synthesis of 2-arylbenzimidazoles. Therefore, in the present review, we have tried to compile some of the important synthetic techniques and methodologies used for its synthesis during the last decade.Current Organic Chemistry 08/2012; 16(16):1905. · 3.06 Impact Factor