Infrared and electronic spectra of microhydrated para-dichlorobenzene cluster cations

Autor:	Shamik Chakraborty, Otto Dopfer, Alexander Patzer, Judith Langer, Anita Lagutschenkov
Rok vydání:	2010
Předmět:	Infrared Dimer Photodissociation Binding energy Intermolecular force General Physics and Astronomy Photochemistry Dichlorobenzene Crystallography chemistry.chemical_compound chemistry Nucleophilic substitution Physical and Theoretical Chemistry Spectroscopy
Zdroj:	Chemical Physics Letters. 485:49-55
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2009.12.036
Popis:	Microhydrated para-dichlorobenzene cation clusters, pDCB+ (H2O)n with n = 1 and 2, were characterised in the electronic ground state by infrared photodissociation spectroscopy in the O–H and C–H stretch ranges and B3LYP/6–311++G∗∗ calculations. The intermolecular pDCB+ H2O potential features at least two nonequivalent minima with charge-dipole configuration and comparable binding energies. The pDCB+ (H2O)2 spectrum reveals the presence of two types of isomers, in which either a (H2O)2 dimer or two single H2O ligands are attached to pDCB+. The detected pDCB+ (H2O)1,2 complexes are unreactive with respect to nucleophilic substitution. This conclusion is supported for pDCB+ H2O by the electronic spectrum of its B ← X transition.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::22b45aea886d8e0ce92874cfc9737bc3 https://doi.org/10.1016/j.cplett.2009.12.036 Zobrazit plný text záznamu Full Text from ScienceDirect