6533b7cffe1ef96bd1258f68
RESEARCH PRODUCT
Molecular structure of p -methylaniline and its van der Waals complexes with CF 3 H, CH 4 and CF 4 studied by laser induced fluorescence spectroscopy and ab initio calculations
B BallesterosErnesto MartínezL SantosJ Sanchez-marı́nsubject
ChemistryOrganic ChemistryAb initioMethylanilineFluorescenceAnalytical ChemistryInorganic Chemistrysymbols.namesakeComputational chemistryAb initio quantum chemistry methodssymbolsMoleculePhysical chemistryvan der Waals forceLaser-induced fluorescenceGround stateSpectroscopydescription
The UV fluorescence excitation and dispersed fluorescence spectra of jet-cooled p-methylaniline have been obtained for the S1←S0 transition. The main spectral bands have been assigned by comparison with those of other relevant substituted benzenes and with the help of computed vibrational frequencies. The structure of p-methylaniline in both the S0 and S1 states has been studied at ab initio quantum chemical calculations at MP2 and CIS levels of theory using the 6-31+G∗ basis sets. Both low- and high-resolution laser induced fluorescence spectra of p-methylaniline van der Waals complexes with CF3H, CH4 and CF4 have been characterised following jet-expansion investigations. The equilibrium geometries in the ground state of the complexes have been calculated at MP2/6-31+G∗ level of calculation and their rotational contour have been simulated for all the complexes studied.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-03-01 | Journal of Molecular Structure |