Vibrational Spectra ofN,N-Dimethylaniline and Its Radical Cation. An Interpretation Based on Quantum Chemical Calculations

UvA-DARE (Digital Academic Repository) Vibrational spectra of N,N-dimethylaniline and its radical cation. An interpretation based on quantum chemical calculations

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Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study

Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2 1 have been performed by using the unrestricted density functional ~UB3LYP! and second-order Møller–Plesset ~UMP2! methods with the extended 6-31111G~df,pd! basis set. For comparison, analogous calculations were carried out for the ...

Quantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions

High-Level Quantum Chemical Calculations of Ozone-Water Complexes

The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...