Papers by Carlos Omar Della Vedova
Encuentro de Becarios de la UNLP (EBEC) (La Plata, 2018), Mar 28, 2019
ChemistrySelect, Feb 13, 2017
Investigación Joven, 2020
Journal of Physical Chemistry A, Nov 22, 2018
Journal of Physical Chemistry A, Jul 14, 2015
Physical Chemistry Chemical Physics, 2015
Journal of Raman Spectroscopy, 2000
The journal of physical chemistry. A, Jan 21, 2016
The coexistence of two conformers in perfluoropropanoyl fluoride, CF3CF2C(O)F, differing in the C... more The coexistence of two conformers in perfluoropropanoyl fluoride, CF3CF2C(O)F, differing in the CC-CF dihedral angle (gauche 85(10)% and anti 15(10)%), has been determined by means of gas-phase electron diffraction (GED). Quantum-chemical calculations performed at the MP2 and B3LYP approximations and cc-pVTZ basis sets reproduce the experimental values with confidence. By contrast, FTIR spectra give no clear evidence for the anti-conformer in the gas phase. Information on this less abundant but stable rotamer is obtained from matrix-isolation/FTIR spectroscopy and liquid Raman spectroscopy. In situ crystallization and single-crystal X-ray diffraction (XRD) data reveal the presence of solely the gauche-conformation in the solid state. A set of intermolecular interactions including C═O···C═O, C-F···F-C, and F···C═O is detected. The nature of bonding and the relative stabilities of gauche- and anti-conformers are explored using natural bond orbitals.
Chemistry - A European Journal, 2015
The Journal of Physical Chemistry A, 2010
The Journal of Physical Chemistry A, 2013
The Journal of Physical Chemistry A, 2011
The Journal of Physical Chemistry A, 2014
New Journal of Chemistry, 2010
The Journal of Organic Chemistry, 2007
The Journal of Organic Chemistry, 2006
[structure: see text] The molecular structure and conformational properties of dimethyl monothioc... more [structure: see text] The molecular structure and conformational properties of dimethyl monothiocarbonate, CH3OC(O)SCH3, have been studied in the gas phase by gas electron diffraction (GED) and vibrational spectroscopy and in the solid state by X-ray crystallography. The experimental investigations were supplemented by quantum chemical calculations at the B3LYP/6-311++G(3df,2p) and MP2/6-311++G(2df,p) levels of approximation. The gaseous molecule exhibits only one conformation having Cs symmetry with synperiplanar orientation of both the C-S and the C-O single bonds relative to the C=O double bond. The following skeletal geometric parameters were derived from the GED analysis (r(hl) values with 3sigma uncertainties): C=O = 1.203(4) A, C(sp(2))-O = 1.335(5) A, C(sp(3))-O = 1.437(5) A, C(sp(2))-S = 1.763(5) A, and C(sp(3))-S = 1.803(5) A; O=C-O = 125.9(8) degrees , O=C-S = 125.7(7) degrees , O-C-S = 108.4(9) degrees , and C-O-C = 113.4(15) degrees . The structure of a single crystal, grown by a miniature zone-melting procedure, was determined by X-ray diffraction analysis at a low temperature. The crystalline solid [monoclinic, P2(1)/n, a = 12.6409(9) A, b = 4.1678(3) A, and c = 19.940(1) A, beta = 98.164(1) degrees ] exists exclusively as molecules in the synperiplanar conformation and with geometrical parameters that agree with those of the molecule in the gas phase. The results are discussed in terms of anomeric and mesomeric effects and in terms of a natural bond orbital analysis.
Inorganic Chemistry, 2002
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Papers by Carlos Omar Della Vedova