Choi Myong Yong, Miller Roger E
Department of Chemistry, The University of North Carolina, Chapel Hill, North Carolina 27599, USA.
J Am Chem Soc. 2006 Jun 7;128(22):7320-8. doi: 10.1021/ja060741l.
Infrared laser spectroscopy is used to study the four lowest energy tautomers of guanine, isolated in helium nanodroplets. The large number of vibrational bands observed in the infrared spectrum are assigned by comparing the corresponding experimental vibrational transition moment angles with those obtained from ab initio theory. The result is the conclusive assignment of the spectrum to the N9H-Keto, N7H-Keto, N9Ha-Enol(trans), and N9Hb-Enol(cis) tautomers. The dipole moments of these tautomers are also experimentally determined and compared with ab initio theory.
红外激光光谱法用于研究在氦纳米液滴中分离出的鸟嘌呤的四个最低能量互变异构体。通过将相应的实验振动跃迁矩角与从头算理论获得的角度进行比较，对红外光谱中观察到的大量振动带进行了归属。结果是将光谱明确归属为N9H-酮式、N7H-酮式、N9Ha-烯醇式（反式）和N9Hb-烯醇式（顺式）互变异构体。还通过实验测定了这些互变异构体的偶极矩，并与从头算理论进行了比较。
