eng Oriental Scientific Publishing Company Material Science Research India 0973-3469 2011-12-10 8 2 297 300 2656 article Vibrational Spectroscopic Investigations of Methacrylonitrile C.Yohannan Panicker 1 Hema Tresa Varghese 2 B.Harikumar 3 Asha Chandran 3 Department of Physics, TKM College of Arts and Science, Kollam - 691 005, India. Department of Physics, Fatima Mata National College, Kollam - 691 001, India. Department of Chemistry, TKM College of Arts and Science, Kollam - 691 005, India.

The vibrational wavenumbers of methacrylonitrile were calculated using Gaussian03 software package at different levels of theory and the fundamental modes are assigned. The predicted infrared intensities and Raman activities are reported. The first hyperpolarizability is calculated and the title compound is an attractive object for futures studies of nonlinear optics. The calculated wave numbers (B3LYP) are in agreement with the experimental values.

 https://www.materialsciencejournal.org/vol8no2/vibrational-spectroscopic-investigations-of-methacrylonitrile/ FT-IR FT-Raman DFT calculations Hyperpolarizability