Related Experiment Video
Updated: Jun 5, 2026

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by
Akhil R Krishnan1, H Saleem, S Subashchandrabose
1Department of Physics, Annamalai University, Annamalainagar 608 002, India.
Abstract:
In this work, we will report a combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV spectral analysis of 2-chlorobenzonitrile (2-ClBN). The FT-IR solid phase (4000-400 cm(-1)), and FT-Raman spectra (3500-50 cm(-1)) of 2-ClBN was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2-ClBN in the ground state have been calculated by using the density functional methods (BLYP, B3LYP) with 6-31G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* anti bonding orbitals and E2 energies confirms the occurrence of ICT (Intra molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethanol solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. Finally calculated results were applied to simulated Infrared and Raman spectra of the title compound which show good agreement with observed spectra.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
06:34Synthesis of Antiviral Tetrahydrocarbazole Derivatives by Photochemical and Acid-catalyzed C-H Functionalization via Intermediate Peroxides (CHIPS)
Published on: June 20, 2014
Related Concept Videos
NMR Spectroscopy of Benzene Derivatives
Structure of Benzene: Molecular Orbital Model
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
Structure of Benzene: Kekulé Model
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Mass Spectrum: Interpretation