Quantum chemical determination of molecular geometries, interpretation of FT-IR, FT-Raman spectra and charge transfer properties for N-(2-cyanoethyl)-N-methylaniline

• The FT-IR and FT-Raman spectra of N-(2-cyanoethyl)-N-methylaniline were analyzed.
• MEP surface provide information about donor and acceptor atoms in the molecule.
• Charge transfer characteristics were examined by HOMO-LUMO and NBO analysis.
• Thermodynamic properties were determined at different temperatures.
• UV-VIS spectral analyses have been researched by theoretical calculations.

FT-Raman and FT-IR spectra were recorded for N-(2-cyanoethyl)-N-methylaniline sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and Raman scattering activities were computed using DFT method. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the potential energy distribution (PED) of the normal modes. Molecular parameters such as bond length, and bond angle were calculated with the same method. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π–π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of various atoms of title molecule and other thermo-dynamical parameters were calculated using same levels of calculation. The correlation equations between heat capacity, entropy, Gibb’s free energies changes with temperatures were fitted by quadratic formula. UV–VIS spectral analyses of title molecule have been researched by theoretical calculations. In order to understand electronic transitions of the compound, TD-DFT calculations on electronic absorption spectra in gas phase and solvent were performed. The calculated frontier orbital energies, absorption wavelengths (λ), oscillator strengths (f) and excitation energies (E) for gas phase in different solvent are also illustrated.

Figure optionsDownload as PowerPoint slide