J. Demaison
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View article: Equilibrium Structures of Propane and 2,2-Difluoropropane and Comparison with Other Two-Top Molecules
Equilibrium Structures of Propane and 2,2-Difluoropropane and Comparison with Other Two-Top Molecules Open
The Born–Oppenheimer ab initio equilibrium structures of propane (CH3)2CH2 and 2,2-difluoropropane (CH3)2CF2 were computed at the CCSD(T) level of theory using a basis set of quadruple zeta quality. The semiexperimental structure of propan…
View article: Cyano-Polycyclic Aromatic Hydrocarbon Interstellar Candidates: Laboratory Identification, Equilibrium Structure and Astronomical Search of Cyanobiphenylene
Cyano-Polycyclic Aromatic Hydrocarbon Interstellar Candidates: Laboratory Identification, Equilibrium Structure and Astronomical Search of Cyanobiphenylene Open
The interplay between laboratory rotational spectroscopy and radio astronomical observations provides the most effective procedure for identifying molecules in the interstellar medium (ISM). Following the recent interstellar detections of …
View article: Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes
Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes Open
The equilibrium structures of silyl iodide, SiH3I, and silylene halides, SiHX (X = F, Cl, Br, I), were determined by using the mixed regression method, where approximate values of the rotational constants are supplemented by the structural…
View article: Equilibrium structure of nitrogen dioxide revisited
Equilibrium structure of nitrogen dioxide revisited Open
The equilibrium structure of nitrogen dioxide was determined using different methods: experimental, semiexperimental, mass-dependent, using an empirical correction to the effective (r0) structure, and ab initio optimizations. For this goal…
View article: Barrier to Methyl Internal Rotation and Equilibrium Structure of 2-Methylthiophene Determined by Microwave Spectroscopy
Barrier to Methyl Internal Rotation and Equilibrium Structure of 2-Methylthiophene Determined by Microwave Spectroscopy Open
The microwave spectrum of 2-methylthiophene was recorded in a frequency range from 2 to 26.5 GHz using a molecular-jet Fourier transform microwave spectrometer with a Fabry–Pérot type resonator chamber and coaxial arrangement of the resona…
View article: Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene
Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene Open
The microwave spectra of thiophene and 2-acetylthiophene were recorded and analysed. The semiexperimental equilibrium structure of the syn conformer of 2-acetylthiophene was precisely determined and compare with that of thiophene.
View article: Accuracy of the equilibrium structure of sulphur dioxide
Accuracy of the equilibrium structure of sulphur dioxide Open
The ground state rotational spectra of 12 different isotopologues of sulphur dioxide have been refitted in a consistent way and an accurate experimental cubic force field has been determined. The experimental, semi-experimental and ab init…
View article: Equilibrium Structure in the Presence of Methyl Internal Rotation: Microwave Spectroscopy and Quantum Chemistry Study of the Two Conformers of 2-Acetylfuran
Equilibrium Structure in the Presence of Methyl Internal Rotation: Microwave Spectroscopy and Quantum Chemistry Study of the Two Conformers of 2-Acetylfuran Open
For 2-acetylfuran, quantum chemistry predicted and proton magnetic resonance study reported two conformers, anti and syn, differing in the position of the carbonyl group with respect to the O1-C2 bond of the furan ring. The microwave spect…
View article: How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example Open
Plausible methods for accurate determination of equilibrium structures of intermolecular clusters have been assessed for the van der Waals dimer N2O⋯CO. In order to assure a large initial dataset of rotational parameters, we first measured…
View article: Rotation of the Polyatomic Molecule
Rotation of the Polyatomic Molecule Open
The rotational spectroscopy of the polyatomic molecule is reviewed. The determination of the rotational constantsRotational constant for the different types of rotors is discussed. The rovibrational correctionRovibrational correction and t…
View article: Cover Feature: The S−S Bridge: A Mixed Experimental‐Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide (ChemPhysChem 3/2019)
Cover Feature: The S−S Bridge: A Mixed Experimental‐Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide (ChemPhysChem 3/2019) Open
The Cover Feature presents an investigation of the equilibrium structure of diphenyl disulfide with the chemically relevant -S-S- bridge, using supersonic jet rotational spectroscopy and ab initio methods. More information can be found in …
View article: <i>N</i>‐Methyl Inversion and Accurate Equilibrium Structures in Alkaloids: Pseudopelletierine
<i>N</i>‐Methyl Inversion and Accurate Equilibrium Structures in Alkaloids: Pseudopelletierine Open
Invited for the cover of this issue are the groups of Natalja Vogt at the University of Ulm, Alberto Lesarri at the University of Valladolid and Emilio J. Cocinero at the University of Pais Vasco. The image depicts the family tree of tropa…
View article: MICROWAVE SPECTRA OF THE TWO CONFORMERS OF PROPENE-3-d1 AND A SEMIEXPERIMENTAL EQUILIBRIUM STRUCTURE OF PROPENE
MICROWAVE SPECTRA OF THE TWO CONFORMERS OF PROPENE-3-d1 AND A SEMIEXPERIMENTAL EQUILIBRIUM STRUCTURE OF PROPENE Open
FT microwave spectra have been observed and analyzed for the S (in-plane) and A (out-of-plane) conformers of propene-3-{em d}$_1$ in the 10-22 GHz region. Both conformers display splittings due to deuterium quadrupole coupling; for the lat…
View article: Axial–equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane
Axial–equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane Open
Accuracyvs.computational effort: the mixed estimation method provides very accurate semiexperimental equilibrium structures, as illustrated by the subtle differences between axial/equatorial fluorocyclohexane.
View article: The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations
The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations Open
The mixed estimation method yields very accurate equilibrium structures, as observed in deoxyribose and fructose.
View article: SEMIEXPERIMENTAL STRUCTURE OF THE NON-RIGID BF2OH MOLECULE BY COMBINING HIGH RESOLUTION INFRARED SPECTROSCOPY AND AB INITIO CALCULATIONS.
SEMIEXPERIMENTAL STRUCTURE OF THE NON-RIGID BF2OH MOLECULE BY COMBINING HIGH RESOLUTION INFRARED SPECTROSCOPY AND AB INITIO CALCULATIONS. Open
In BF 2 OH, difluoroboric acid, the OH group is the subject of a large amplitude torsion motion which induces a splitting in the rotational spectrum as well as in the high-resolution infrared spectrum.It is interesting to check whether it …
View article: Interplay of experiment and theory: high resolution infrared spectrum and accurate equilibrium structure of BF<sub>2</sub>OH
Interplay of experiment and theory: high resolution infrared spectrum and accurate equilibrium structure of BF<sub>2</sub>OH Open
Substitution of hydrogen by deuterium induces a large rotation of the principal axis system that amplifies the errors.