| Autor: |
Alejandro, Estela, Landajo, Carlos, Longarte, Asier, Fernández, José A., Castaño, Fernando |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 11/8/2003, Vol. 119 Issue 18, p9513, 10p, 5 Diagrams, 6 Charts, 7 Graphs |
| Abstrakt: |
The 4-aminobenzonitrile (ABN) molecule has two active sites amenable to hydrogen bonding to methanol (MeOH) and ethanol (EtOH): the amino, –NH[sub 2], and the cyano, –CN, groups. Two-color resonance enhanced multiphoton ionization time-of-flight mass spectroscopy and hole burning spectroscopy in addition to the ionization energies provides sound evidence of the occurrence of two isomers in the ABN(MeOH)[sub 1] complex and one single isomer for the ABN(EtOH)[sub 1] complex. Combining the outcomes from the ABN/methanol and ABN/ethanol experiments with ab initio computations at reliable theory levels one identifies the preferred solvation sites and the optimized geometries. A discussion of the role of the aliphatic chains on the geometry of the isomers and other properties is presented. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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