RT Journal Article
T1 Large Amplitude Motions of Pyruvic Acid (CH3-CO-COOH)
A1 Senent, María Luisa
A1 Dalbouha, Samira
AB Torsional and rotational spectroscopic properties of pyruvic acid are determined using highly correlated ab initio methods and combining two different theoretical approaches: Second order perturbation theory and a variational procedure in three-dimensions. Four equilibrium geometries of pyruvic acid, Tc, Tt, Ct, and CC, outcome from a search with CCSD(T)-F12. All of them can be classified in the Cs point group. The variational calculations are performed considering the three internal rotation modes responsible for the non-rigidity as independent coordinates. More than 50 torsional energy levels (including torsional subcomponents) are localized in the 406–986 cm−1 region and represent excitations of the ν24 (skeletal torsion) and the ν23 (methyl torsion) modes. The third independent variable, the OH torsion, interacts strongly with ν23. The A1/E splitting of the ground vibrational state has been evaluated to be 0.024 cm−1 as it was expected given the high of the methyl torsional barrier (338 cm−1). A very good agreement with respect to previous experimental data concerning fundamental frequencies (νCAL − νEXP ~ 1 cm−1), and rotational parameters (B0CAL − B0EXP < 5 MHz), is obtained
PB MDPI
SN 1420-3049 (electrónico)
YR 2021
FD 2021
LK http://hdl.handle.net/10272/20554
UL http://hdl.handle.net/10272/20554
LA eng
NO Senent, María L., and Samira Dalbouha. 2021. "Large Amplitude Motions of Pyruvic Acid (CH3-CO-COOH)" Molecules 26, no. 14: 4269. https://doi.org/10.3390/molecules26144269
NO This project has received funding from the European Union’s Horizon 2020 researchand innovation programme under the Marie Skłodowska-Curie grant agreement No. 872081. Thisresearch was supported by the Ministerio de Ciencia, Inovación y Universidades of Spain throughthe grants EIN2019-103072 and FIS2016-76418-P. This work has received funding from the CSICi-coop+2018 program under the reference number COOPB20364. The author acknowledges the CTI(CSIC) and CESGA and to the “Red Española de Computación” for the grants AECT-2020-2-0008 andRES-AECT-2020-3-0011 for computing facilities
DS Repositorio Institucional de la Universidad de Huelva
RD 13 jun 2026