Molecular structure and vibrational spectra of phenobaraitone by density functional theory and ab initio hartree-Fock calculations

Ruizhou ZHANG ¹Xiaohong LI ¹Xianzhou ZHANG²

扫码查看

作者信息

1. College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China
2. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
折叠

Abstract

Quantum chemistry calculations have been performed using Gaussian03 program to compute optimized geometry,harmonic vibrational frequency along with intensities in IR and Raman spectra at RHF/6-31++G**and B3LYP/6-31++G** levels for phenobarbitone (C12H12N2O3) in the ground state.The scaled harmonic vibrational frequencies have been compared with experimental FT-IR and FT-Raman spectra.Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using MOLVIB program.A detailed interpretation of the infrared spectra of the title compound is reported.On the basis of the agreement between the calculated and observed results,the assignments of fundamental vibrational modes of phenobarbitone were examined and some assignments were proposed.The theoretical spectrograms for FT-IR and FT-Raman spectra of the title compound have been constructed.

Key words

phenobarbitone/vibrational spectra/HF ab initio calculation/density functional theory (DFT)

引用本文复制引用

出版年

2011

中国化学前沿

高等教育出版社

中国化学前沿

ISSN：1673-3495

参考文献量41

段落导航