IR, Raman, First Hyperpolarizability and Computational Study of 1-chloroethyl Benzene | Zendy

Hema Tresa Varghese | Zendy; C. Yohannan Panicker | Zendy; Sheena Mary. Y | Zendy

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IR, Raman, First Hyperpolarizability and Computational Study of 1-chloroethyl Benzene

Author(s) -

Hema Tresa Varghese,

C. Yohannan Panicker,

Sheena Mary. Y

Publication year - 2012

Publication title -

material science research india

Language(s) - English

Resource type - Journals

eISSN - 2394-0565

pISSN - 0973-3469

DOI - 10.13005/msri/090116

Subject(s) - hyperpolarizability , raman spectroscopy , wavenumber , molecular physics , computational chemistry , fourier transform infrared spectroscopy , chemistry , benzene , materials science , analytical chemistry (journal) , optics , nonlinear optical , physics , nonlinear system , quantum mechanics , organic chemistry

The FTIR and FT-Raman spectra of 1-chloroethylbenzene were recorded and analyzed. The harmonic vibrational wavaenumbers were calculated theoretically using Gaussian03 set of quantum chemistry codes. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. The calculated first hyperpolarizability is reported and the title compound is an attractive object for further studies of nonlinear optics.

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