Department of Physics, Alpha College of Engineering & Technology, Puducherry, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Oct 15;81(1):504-18. doi: 10.1016/j.saa.2011.06.044. Epub 2011 Jun 25.
The Fourier transform infrared and Fourier transform Raman spectra of isocyanic acid 1-naphthyl ester (C(11)H(7)NO) [ICANE] are recorded in solid phase, the harmonic vibrational frequencies, infrared intensities, Raman activities, bond length, bond angle and dihedral angle are calculated by HF and DFT methods by using different basis set. A detailed vibrational spectral analysis has been carried out and assignments of observed fundamental bands have been proposed on basis of peak positions and relative intensities. The scaled theoretical frequencies showed very good agreement with experimental values. A detailed interpretations of the infrared and Raman spectra of isocyanic acid 1-naphthyl ester are reported, the theoretical spectra for infrared and Raman spectrum of title molecule have been constructed. The effect due to the substitutions of isocyanato group is also investigated. A study on the electronic properties, such as excitation energies and wavelengths, are performed with different solvent by time-dependent DFT (TD-DFT) approach. HOMO and LUMO energies are calculated that these energies show charge transfer occurs within the molecule.
异氰酸 1-萘酯（C（11）H（7）NO）[ICANE]的傅里叶变换红外和傅里叶变换拉曼光谱在固相中记录，通过 HF 和 DFT 方法，使用不同的基组计算了谐振动频率、红外强度、拉曼活性、键长、键角和二面角。进行了详细的振动光谱分析，并根据峰位置和相对强度提出了观察到的基本谱带的分配。经缩放的理论频率与实验值吻合得非常好。报道了异氰酸 1-萘酯的红外和拉曼光谱的详细解释，构建了标题分子的红外和拉曼光谱的理论光谱。还研究了异氰酸酯基团取代的影响。通过含时密度泛函理论（TD-DFT）方法在不同溶剂中研究了电子性质，如激发能和波长。计算了 HOMO 和 LUMO 能量，这些能量表明分子内发生电荷转移。
