Laser Spectroscopic Study of β-Estradiol and Its Monohydrated Clusters in a Supersonic Jet

• Morishima, Fumiya

• Inokuchi, Yoshiya

• Ebata, Takayuki

抄録

The structure of 17β-estradiol (estradiol) and its monohydrated clusters is studied in a supersonic jet. The laser induced fluorescence (LIF) spectrum of estradiol shows several 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 orientation of two OH groups in the A- and D-rings. Attachment of one H2O molecule to estradiol shifts the monomer origin bands to red by ~350 cm-1 with keeping the interval between the four bands, suggesting that estradiol-H2O 1:1 complexes have conformations similar to those of the four bare estradiol conformers, and that the H2O molecule is bonded to the OH group of the A-ring (phenyl ring). In addition, very weak bands are also found near the origin bands of bare estradiol. These bands are attributed to isomers of estradiol-H2O 1:1 having a hydrogen-bond at the D-ring OH. We determine the conformation of bare estradiol and the structures of its monohydrated complexes with the aid of density functional theory, and discuss the relation between the stability of hydrated clusters and the conformation of estradiol.

収録刊行物

• Journal of Physical Chemistry A

  Journal of Physical Chemistry A 116 (31), 8201-8208, 2012-08-09

  American Chemical Society

詳細情報

• CRID: 1050014791008539776
• NII論文ID: 120005646501
• Web Site: http://ir.lib.hiroshima-u.ac.jp/00037979
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles