Photonics, Nuclear & Medical Physics Division, School of Advanced Sciences, VIT University, Vellore 632 014, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jun;110:36-45. doi: 10.1016/j.saa.2013.03.012. Epub 2013 Mar 14.
In this work, the FT-Raman and FT-Infrared spectra of 3-chloro-6-methoxypyridazine sample were measured to elucidate the spectroscopic properties of title molecule in the spectral range of 3500-50 cm(-1) and 4000-400 cm(-1), respectively. The molecular geometry and vibrational frequencies of 3-chloro-6-methoxypyridazine in the ground state were calculated using the DFT/B3LYP/6-31G(d),6-311G(d,p) level. The recorded FT-IR and FT-Raman spectral measurements favor the calculated structural parameters which are further supported by spectral simulation. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The UV-Visible absorption spectrum of the compound that dissolved in methanol was recorded in the range of 800-200 nm. The formation of hydrogen bond and the most possible interaction are explained using natural bond orbital (NBO) analysis. The isotropic chemical shift computed by (13)C and (1)H NMR analysis also shows good agreement with experimental observations. In addition, the molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) analysis of the title compound were investigated using theoretical calculations.
在这项工作中，测量了 3-氯-6-甲氧基哒嗪样品的 FT-Raman 和 FT-红外光谱，以分别在 3500-50 cm(-1) 和 4000-400 cm(-1)的光谱范围内阐明标题分子的光谱性质。使用 DFT/B3LYP/6-31G(d),6-311G(d,p)水平计算了 3-氯-6-甲氧基哒嗪在基态下的分子几何形状和振动频率。记录的 FT-IR 和 FT-Raman 光谱测量结果支持计算的结构参数，这些参数进一步得到光谱模拟的支持。大多数基频的观察到的和比例化的波数值之间的差异非常小。将化合物溶解在甲醇中，记录其在 800-200 nm 范围内的紫外-可见吸收光谱。使用自然键轨道 (NBO) 分析解释了氢键的形成和最可能的相互作用。(13)C 和 (1)H NMR 分析计算的各向同性化学位移也与实验观察结果非常吻合。此外，还通过理论计算研究了标题化合物的分子静电势 (MEP) 和前沿分子轨道 (FMOs) 分析。
