SPECTROSCOPIC CHARACTERIZATION AND DETECTION OF ETHYL MERCAPTAN IN ORION
New laboratory data of ethyl mercaptan, CH3CH2SH, in the millimeter- and submillimeter-wave domains (up to 880 GHz) provided very precise values of the spectroscopic constants that allowed the…
A rigorous detection of interstellar CH3NCO: An important missing species in astrochemical networks.
The recent analysis of the composition of the frozen surface of comet 67P/Churyumov-Gerasimenko has revealed a significant number of complex organic molecules. Methyl isocyanate (CH3NCO) is one of…
A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry
We present a review of the fundamental topics of Hartree–Fock theory in quantum chemistry. From the molecular Hamiltonian, using and discussing the Born–Oppenheimer approximation, we arrive at the…
Searching for trans ethyl methyl ether in Orion KL.
We report on the tentative detection of trans ethyl methyl ether (tEME), t-CH3CH2OCH3, through the identification of a large number of rotational lines from each one of the spin states of the…
All five forms of cytosine revealed in the gas phase.
- J. Alonso, V. Vaquero, I. Peña, J. López, S. Mata, W. Caminati
- Chemistry, PhysicsAngewandte Chemie
- 18 February 2013
The determination of preferred tautomers of nucleobases has been of interest since the structure of nucleic acid and its base pairs was first reported and the use of molecular beam Fourier transform microwave spectroscopy in conjunction with laser ablation enables these vaporization problems to be overcome and renders the study of the rotational spectra of coded amino acids accessible.
A rotational study of laser ablated thiourea.
- A. Lesarri, S. Mata, S. Blanco, J. López, J. Alonso
- Chemistry, PhysicsJournal of Chemical Physics
- 16 March 2004
Experimental inertial defect values and high-level ab initio calculations reveal that the amino groups hydrogen atoms lie out-of-plane with a C(2) symmetry configuration and are involved in large amplitude inversion motions.
Monte Carlo simulations of liquid n-butane
We have carried out Monte Carlo (MC) simulations for a model of liquid n-butane in three thermodynamic states. In each case, both the flexible model in the limit when bond-length and bond-angle…
The gas-phase structure of alanine.
- S. Blanco, A. Lesarri, J. López, J. Alonso
- Chemistry, PhysicsJournal of the American Chemical Society
- 28 August 2004
The jet-cooled rotational spectrum of neutral alanine has been studied using laser-ablation molecular-beam Fourier transform microwave spectroscopy (LA-MB-FTMW), and the independent structures of both conformers have been determined experimentally for the first time.
Preferred conformers of proteinogenic glutamic acid.
- I. Peña, M. Sanz, J. López, J. Alonso
- ChemistryJournal of the American Chemical Society
- 24 January 2012
The molecular shape of proteinogenic glutamic acid has been determined for the first time and entropic effects related to the side chain have been found to be significant in determining the most populated conformations.