Monosubstituted acetonitriles: Structure, spectroscopic characterization and hyperpolarizabilities
Source abstract
Abstract
Abstract We have studied the structure, vibrational spectra, electronic absorption spectra and first and second hyperpolarizabilities ( β and γ ) of monosubstituted acetonitrile using quantum chemical methods. The substituents used here are F, Cl, Br, CH 3 and NH 2 . Among different levels of theory used here for the calculations, the geometrical parameters, dipole moment and vibrational frequencies for the acetonitrile at B3LYP/aug-cc-pvdz level are in agreement with the experimental determinations. A large change in the vibrational and electronic absorption spectrum of acetonitrile is observed upon monosubstitution. The bromosubstituted acetonitrile shows the highest β and γ values and absorption intensities in electronic absorption spectrum among different molecules studied here. All the molecules show large HOMO–LUMO gap even for a strong applied field of 0.012 a.u. (>6 eV). The β and γ values of bromoacetonitrile are about 25 and 9 times higher respectively than those for the acetonitrile.
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Research context
OpenAlex topics: Nonlinear Optical Materials Research · Photochemistry and Electron Transfer Studies · Structural and Chemical Analysis of Organic and Inorganic Compounds
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References (49)
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