伪-Bromo-2,6-dichlorotoluene: Molecular structure, vibrational spectroscopy, natural bond orbital analysis and NMR studies

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• 作者：V. Karunakaran^a ; V. Balachandran^b ; ^{brsbala@rediffmail.com}
• 关键词：伪-Bromo-2 ; 6-dichlorotoluene ; FT-IR ; FT-Raman ; NBO ; NMR
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：September, 2012
• 卷：95
• 期：Complete
• 页码：64-72
• 文件大小：618 K

摘要

The FT-IR and FT-Raman spectra of 伪-bromo-2,6-dichlorotoluene (伪BDCT) have been recorded. The structural and spectroscopic data of the molecule in the ground state have been calculated using Hartree Fock (HF) and Density Functional Theory (DFT)/B3LYP with the standard 6-31++G(d,p) basis set. The optimized molecular geometry, vibrational frequencies and atomic charges in the ground state are calculated. With the help of specific scaling procedures, the observed vibrational wavenumbers in FT-IR and FT-Raman spectra have been analyzed and assigned to different normal modes of the molecule. A detailed interpretation of the infrared and Raman spectra of 伪BDCT is also reported based on total energy distribution (TED). The ¹H and ¹³C NMR chemical shifts have been calculated by gauge-including atomic orbital method with B3LYP/6-31++G(d,p) approach. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The theoretical results agree well with the observed spectra.