2024-03-28T08:50:22Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/225062021-06-23T11:52:24Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
00925njm 22002777a 4500
dc
Barrientos Benito, María Carmen
author
Redondo Cristóbal, María del Pilar
author
Martínez García, María del Henar
author
Largo Cabrerizo, Antonio
author
2014
The molecular structure of methanediol has been investigated by means of quantum chemical calculations. Two conformers, corresponding to C2 and Cs symmetries, respectively, were considered. The C2 conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol−1 below the Cs conformer. Predictions for their rotational constants, vibrational frequencies, IR intensities, and dipole moments have been provided. The lowest-lying isomer has a very low dipole moment, around 0.03 D, whereas the Cs conformer has a relatively high dipole moment, namely, 2.7 D. The barrier for the Cs→C2 process is predicted to be around 0.7–1 kcal mol−1. Based on the energetic results the proportion of the Cs conformer is likely to be negligible under low temperature conditions, such as in the interstellar medium. Therefore, it is predicted that detection by radioastronomy of methanediol would be rather unlikely.
The Astrophysical Journal, Volume 784, Issue 2, 7 p. (2014)
0004-637X
http://uvadoc.uva.es/handle/10324/22506
10.1088/0004-637X/784/2/132
The Astrophysical Journal
Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection