Laser Spectroscopic Study of β-Estradiol and Its Monohydrated Clusters in a Supersonic Jet
Laser Spectroscopic Study of β-Estradiol and Its Monohydrated Clusters in a Supersonic Jet
复制标题
DOI：
10.1021/jp302209z
复制
发表时间：
2012-08-09
影响因子：
2.9
通讯作者：
Ebata, Takayuki
中科院分区：
文献类型：
--
作者：
Morishima, Fumiya;Inokuchi, Yoshiya;Ebata, Takayuki
研究了17 -雌二醇（estradiol）及其与水的1:1簇在超音速射流中的结构。雌二醇单体的S-1-S-0电子能谱在35050 ~ 35200 cm（-1）区域有4条强锐带。这些波段的紫外-紫外空穴燃烧（UV-UV HB）和红外-紫外双共振（IR-UV DR）光谱表明，它们是由于雌二醇的四种不同构象产生于A环和d环中OH基团的不同取向。在样品气体中加入水蒸气后，在34700-34800 cm（-1）区域产生了四个新的带，这些带被分配给雌二醇- h2o 1:1簇，其中a环（苯基环）OH作为氢(H)键供体。此外，我们发现在加入水蒸气后，裸雌二醇的起始带附近有非常弱的带。这些波段被分配给雌二醇- h2o 1:1簇的异构体，在d环OH上有一个氢键。利用密度泛函理论计算确定了裸雌二醇的构象及其水合团簇的结构，并讨论了水合团簇的稳定性与雌二醇构象的关系。
The structures of 17 beta-estradiol (estradiol) and its 1:1 cluster with water have been investigated in supersonic jets. The S-1-S-0 electronic spectrum of estradiol monomer shows four strong sharp bands in the 35050-35200 cm(-1) region. Ultraviolet-ultraviolet hole-burning (UV-UV HB) and infrared-ultraviolet double-resonance (IR-UV DR) spectra of these bands indicate that they are due to four different conformers of estradiol originating from the different orientation of the OH groups in the A- and D-rings. The addition of water vapor to the sample gas generates four new bands in the 34700-34800 cm(-1) region, which are assigned to the estradiol-H2O 1:1 cluster with the A-ring (phenyl ring) OH acting as a hydrogen(H)-bond donor. In addition, we found very weak bands near the origin bands of bare estradiol upon the addition of water vapor. These bands are assigned to the isomers of estradiol-H2O 1:1 cluster having an H-bond at the D-ring OH. We determine the conformation of bare estradiol and the structures of its monohydrated clusters with the aid of density functional theory calculation and discuss the relationship between the stability of hydrated clusters and the conformation of estradiol.