FTIR, FT-Raman and DFT Calculations of 5-nitro-1,3-Benzodioxole

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作   者：

C.YOHANNAN PANICKER;  HEMATRESAVARGHESE;  Y. SHEENA MARY; 

作者机构：

Kollam;  Kerala (India).;  TKM College of Arts and Science;  Fatima Mata National College;  Department of Physics; 

关键词：

DFT;  FT-Raman;  FTIR;  benzodioxole.; 

期刊名称：

Oriental Journal of Chemistry: An International Research Journal of Pure & Applied Chemistry

i s s n：

0970-020X

年卷期：

2012 年 28 卷 2 期

页   码：

1037-1041

页   码：

摘   要：

FTIR and FT-Raman spectrum of 5,-benzo-1,3-benzodioxole were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes. The experimental frequencies are in agreement with the calculated (B3LYP) scaled values. The predicted infrared intensities and Raman activities are reported.