Department of Physics, A.A. Govt. Arts College, Namakkal 637001, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):198-209. doi: 10.1016/j.saa.2011.09.061. Epub 2011 Oct 6.
In the present work, we reported a combined experimental and theoretical study on conformational stability, molecular structure and vibrational spectra of 2,4-di-tert-butylphenol (2,4-DTBP). The FT-IR (400-4000cm(-1)) and FT-Raman spectra (50-3500cm(-1)) of 2,4-DTBP were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2,4-DTBP in the ground-state have been calculated by using the density functional BLYP/B3LYP methods. The energy calculated by time-dependent density functional theory (TD-DFT) result complements with the experimental findings. The calculated highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occurs within the molecule. Finally the calculation results were compared with measured infrared and Raman spectra of the title compound which showed good agreement with observed spectra.
在本工作中，我们报道了 2,4-二叔丁基苯酚（2,4-DTBP）的构象稳定性、分子结构和振动光谱的综合实验和理论研究。记录了 2,4-DTBP 的 FT-IR（400-4000cm(-1)) 和 FT-Raman 光谱（50-3500cm(-1))。采用密度泛函 BLYP/B3LYP 方法计算了 2,4-DTBP 在基态下的分子几何形状、简谐振动频率和键合特征。通过时间相关密度泛函理论（TD-DFT）计算的能量补充了实验结果。计算得到的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能量表明，分子内发生了电荷转移。最后将计算结果与标题化合物的实测红外和拉曼光谱进行了比较，结果与观察到的光谱吻合较好。
