Abo-riziq Ali, Crews Bridgit O, Compagnon Isabelle, Oomens Jos, Meijer Gerard, Von Helden Gert, Kabelac Martin, Hobza Pavel, de Vries Mattanjah S
Department of Chemistry and Biochemistry, University of California Santa Barbara, California 93106-9510, USA.
J Phys Chem A. 2007 Aug 9;111(31):7529-36. doi: 10.1021/jp072183i. Epub 2007 Jul 11.
We present the mid-IR (400-1800 cm(-1)) spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine measured by IR-UV double-resonance spectroscopy. We compare the recorded mid-IR spectra with the spectra of the most stable structures obtained from RI-MP2 and RI-DFT-D calculations. The results confirm the enol form for all structures and demonstrate the efficacy of a new approach to DFT calculations that includes dispersion interactions.
我们展示了通过红外-紫外双共振光谱法测量的9-乙基鸟嘌呤、鸟苷和2-脱氧鸟苷的中红外（400 - 1800 cm⁻¹）光谱。我们将记录的中红外光谱与从RI-MP2和RI-DFT-D计算获得的最稳定结构的光谱进行了比较。结果证实了所有结构的烯醇形式，并证明了一种包含色散相互作用的新DFT计算方法的有效性。
