Department of Physics, A.A. Govt. Arts College, Musiri 621 201, TN, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:402-10. doi: 10.1016/j.saa.2012.02.018. Epub 2012 Feb 10.
FTIR and FT Raman spectra of 2-amino-5-nitropyrimidine (2A5NP) are recorded in the region 4000-400 cm(-1) and 3500-0 cm(-1), respectively. Molecular structure and vibrational frequencies of 2A5NP have been investigated by density functional theory (DFT) calculations using Becke's three parameter exchange functional combined with Lee-Yang-Parr correlation (B3LYP) and Hartree fock (HF) method employing 6-311++G(d,p) basis set. Calculations have been performed giving energies, optimized structure, harmonic vibrational frequencies, IR intensities and Raman activities. Raman and IR spectra of 2A5NP were recorded and complete assignment of the observed vibrational bands of 2A5NP have been proposed. The predicted first hyperpolarizability suggests that the title compound is an attractive object for future studies of non-linear optical properties. The calculated HOMO-LUMO energies shows that charge transfer occur within the molecule and their related molecular properties were also discussed. The theoretical FT-IR and FT-Raman spectra for the title compound have also been constructed.
红外和拉曼光谱 2-氨基-5-硝基嘧啶（2A5NP）分别记录在区域 4000-400 厘米(-1) 和 3500-0 厘米(-1)。分子结构和振动频率的 2A5NP 进行了调查密度泛函理论（DFT）计算使用贝克的三个参数交换功能与李杨 - 帕里相关（B3LYP）和哈特利 - 福克（HF）方法采用 6-311++G（d，p）基组。计算给出的能量，优化结构，谐波振动频率，红外强度和拉曼活性。拉曼和红外光谱的 2A5NP 记录和完整的建议观察到的振动带的 2A5NP。预测的第一超极化率表明，标题化合物是一个有吸引力的对象，为未来的非线性光学性质的研究。计算 HOMO - LUMO 能量表明，电荷转移发生在分子内，以及它们的相关分子性质也进行了讨论。的理论傅里叶变换红外和傅里叶变换拉曼光谱的标题化合物也进行了构建。
