Solid-state zwitterionic tautomerization of 2-((5-methyl-1H-pyrazol-3-yl)methyl)-1H-benzimidazole: Synthesis, characterization, DFT calculation and docking studies

Foujji, Laila El; Bourakadi, Khadija El; Essassi, El Mokhtar; Boeré, René T.; Qaiss, Abou el kacem; Bouhfid, Rachid

doi:10.1016/j.molstruc.2021.130231

Cited by 5 publications

(2 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The complete geometrical optimized structure of the BCMTP compound based on the crystal data were operated on a personal computer using Gaussian 09 software package and calculated for the molecular structure, optimized geometry, frontier molecular orbital, molecular electrostatic potential (MEP), natural bond orbital (NBO), HOMO-LUMO energy, hyperpolarizability and Mullikan atomic charges of the targeted compound by using Lee-Parr correlation functional (B3LYP) method with 6-31G (d, p) as the base level in Gauss view 5.0 software program [33] , [34] , [35] .…”

Section: Methodsmentioning

confidence: 99%

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Anthony

Rajaraman

Sundararajan³

et al. 2022

Journal of Molecular Structure

View full text Add to dashboard Cite

Section: Methodsmentioning

confidence: 99%

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Anthony

Rajaraman

Sundararajan³

et al. 2022

Journal of Molecular Structure

View full text Add to dashboard Cite

“…Many benzimidazole molecules were reported theoretically structural properties and vibrational spectra, HOMO-LUMO, NBO analysis by ab initio HF and DFT methods [42][43][44][45]. Theoretical calculations of many benzimidazole molecules in gas phase were analyzed for the structural investigation with the help of experimental results [20,44,[46][47][48][49].…”

Section: Introductionmentioning

confidence: 99%

Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles

Prabhu¹

2022

Benzimidazole

View full text Add to dashboard Cite

This chapter discusses about the spectral and theoretical aspects of selected benzimidazole and 2-phenyl substituted benzimidazole molecules. The synthesis of these benzimidazoles was reported in many methods by the reaction between o-phenylenediamine with formic acid, aromatic aldehydes and N-benzylbezene-1,2-diamine in presence of oxidant tert-butyl hydroperoxide (TBHP). The spectral analysis of these molecules mainly such as UV-visible, fluorescence in solvents will be included in this chapter and discussed about the absorption, fluorescence maximum, conjugation, transition. Further the optimized structure of these molecules will be given using Gaussian 09 W (DFT 6-31G method). And also will be discussed about structural parameters, highest occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) energy energy values, natural bond orbital (NBO), molecular electrostatic potential map (ESP). Many benzimidazole molecules having tautomers in the structure will be explained with the help of theoretical parameters to describe the structural properties.

show abstract

Synthesis, antiproliferative, docking and DFT studies of benzimidazole derivatives as EGFR inhibitors

Alzahrani

Alam

Elhenawy

et al. 2022

Journal of Molecular Structure

View full text Add to dashboard Cite

Solid-state zwitterionic tautomerization of 2-((5-methyl-1H-pyrazol-3-yl)methyl)-1H-benzimidazole: Synthesis, characterization, DFT calculation and docking studies

Cited by 5 publications

References 44 publications

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles

Synthesis, antiproliferative, docking and DFT studies of benzimidazole derivatives as EGFR inhibitors

Contact Info

Product

Resources

About