Hydrogen Bonding in the Indole−Water Complex: A High Resolution UV Study of the Hydrogen Donor Conformer

Autor:	Th.L. Grebner, M. Clara, H. J. Neusser, R. M. Helm
Rok vydání:	1998
Předmět:	Bond length Crystallography Hydrogen chemistry Hydrogen bond Excited state Low-barrier hydrogen bond chemistry.chemical_element Hydrogen atom Physical and Theoretical Chemistry Spin isomers of hydrogen Hydrogen atom abstraction Photochemistry
Zdroj:	The Journal of Physical Chemistry A. 102:3268-3272
ISSN:	1520-5215 1089-5639
Popis:	The nature of the intermolecular bonding in the indole−water complex is investigated by highly resolved UV-REMPI spectra with rotational fine structure. First, we determine the coordinates of the amino hydrogen atom by isotope substituting it with deuterium for the S0 electronic ground and S1 excited state of indole. In a second step, we calculate the rotational fine structure resulting from possible cluster structures and compare it with the experimental results. A fit routine adapts the spectroscopic constants within the condition of a planar complex which is a reasonable assumption for the observed rotational a,b-type band structure. The best agreement between simulation and experiment is found when the water molecule oxygen is located 2.93(5) A away from the amino hydrogen of indole. This clearly demonstrates that in the indole−water complex a hydrogen bond is formed between the hydrogen donor indole and the oxygen atom of the water molecule. Upon electronic excitation to S1 this bond length is nearly...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::15baad2ca200b2145b776b1a6c771f45 https://doi.org/10.1021/jp980597t Zobrazit plný text záznamu