Wyniki wyszukiwania - BazTech

1

Potential Energy Surface (PES) scan of gas-phase L-proline

El Guerdaoui A., El Kahoui Y., Bourjila M., Tijar R., El Gridani A.

International Letters of Chemistry, Physics and Astronomy

|

2014

|

Vol. 19, iss. 1

26--34

EN

We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of the rigidity of the L-proline structure and the puckering of its pyrrolidine ring.

2

DFT Investigation of Reaction Mechanism of NCO with NO

Gao H. W., Du Z., Ge L. Y., Deng H. H., Yan T. X.

Polish Journal of Chemistry

|

2009

|

Vol. 83, nr 4

661-668

EN

The reaction mechanism of NCO + NO was studied using density functional theory (DFT) method at 6-31G* level. Geometry optimization, vibrational frequency analysis, and kinetic and thermodynamic properties calculation were performed for reactants, transition state and products. These results indicate that the reaction branch NCO + NO rightwards arrow N2 + CO2 is a major path way of the reaction of NCO + NO on the potential energy surface.

3

Theoretical study of kinetic isotope effects on hydrogen abstraction reactions

Kurosaki Y.

Nukleonika

|

2002

|

Vol. 47,suppl.1

81-88

EN

Effects of isotopic substitutions of "spectator" hydrogens on rate constants have been theoretically examined for the CH3 + H2 ' CH4 + H (I) and C2H + H2 ' C2H2 + H (II) reactions using variational transition state theory with the multidimensional semiclassical tunneling correction. A small but significant secondary isotope effect was found for reaction (I) but almost no isotope effect was found for reaction (II). This is because the potential energy surface for reaction (II) has an "early" character.

4

The existence of two isomeric forms of monofluorinated hydrogen sulfide: a new theoretical rationale for experimentally observed infrared spectrum

Babinec P., Leszczyński J.

Polish Journal of Chemistry

|

1998

|

Vol. 72, nr 7S

1630-1634

EN

In order to explain the discrepancies between the matrix isolated IR spectra of the products of the H2S + F2 reaction and recent computational studies of this system, we have analyzed the potential energy surface of monofluorinated hydrogen sulfide using high level post-Hartree-Fock methods. The molecular geometric and harmonic vibrational frequencies were calculated at the DFT, MP2, and CCSD levels conjunction with the 6-311++G(d,p) basis set. Besides the already proposed HSF isomer which corresponds to the global energetic minimum, a local minimum corresponding to the HFS isomer as well as a transition state structure between these minima have been also characterized. The calculated vibrational frequencies fit well with the experimental IR spectra and also complement previous ab initio calculations on the HSF isomer.