Andere Kunden interessierten sich auch für
![DFT AND ADME STUDIES ON NEW SULFONAMIDE COMPOUND]( "DFT AND ADME STUDIES ON NEW SULFONAMIDE COMPOUND")
DFT AND ADME STUDIES ON NEW SULFONAMIDE COMPOUND29,99 €![NEW IMIN DERIVATIVES: ANTIMICROBIAL ACTIVITY,MOLECULAR DYNAMICS]( "NEW IMIN DERIVATIVES: ANTIMICROBIAL ACTIVITY,MOLECULAR DYNAMICS")
NEW IMIN DERIVATIVES: ANTIMICROBIAL ACTIVITY,MOLECULAR DYNAMICS39,99 €![DFT Calculations of Piperazine Derivatives as Anti-microbial Agents]( "DFT Calculations of Piperazine Derivatives as Anti-microbial Agents")
DFT Calculations of Piperazine Derivatives as Anti-microbial Agents26,99 €![Vibrational spectra and DFT study of certain bioactive molecules]( "Vibrational spectra and DFT study of certain bioactive molecules")
Vibrational spectra and DFT study of certain bioactive molecules26,99 €![DFT study of Zn(II) and Cu(I) ion interactions with nucleic acid bases]( "DFT study of Zn(II) and Cu(I) ion interactions with nucleic acid bases")
DFT study of Zn(II) and Cu(I) ion interactions with nucleic acid bases32,99 €![Structure and Reactivity of few Anti-TB Drug Molecules]( "Structure and Reactivity of few Anti-TB Drug Molecules")
Structure and Reactivity of few Anti-TB Drug Molecules32,99 €![DFT Study of Formamide and Thioformamide Oxidation by Xanthine Oxidase]( "DFT Study of Formamide and Thioformamide Oxidation by Xanthine Oxidase")
DFT Study of Formamide and Thioformamide Oxidation by Xanthine Oxidase36,99 €
Diazanaphthalenes are a broad class of heteroaromatic compounds with several technological and pharmacological applications. Some of these applications are attributed to the ability of diazanaphthalenes to form associated dimers through non-covalent interactions. A study of the types and strength of the interactions involved is crucial for understanding the properties of the dimers. In this study the dimers of five diazanaphthalenes, namely 1,8-naphthyridine, quinoxaline, phthalazine, quinazoline and cinnoline, are investigated by means of theoretical computational approaches. The selected computational methods include the second order Möller-Plesset perturbation theory (MP2), hybrid meta-Generalized Gradient Approximation (Meta-GGA) Density Functional Theory (DFT/MPWB1K, DFT/M05-2X and DFT/M06-2X) and DFT dispersion corrected (DFT-D/wB97XD). The objective of the study is to elucidate the dimers' preferred geometries, relative energies and nature of the interactions between monomer units. A comparison across structures may also suggest the role of the position of the N atom in the ring in determining the stability of the dimers