Electronic State Spectroscopy of Nitromethane and Nitroethane.

ABSTRACT: High-resolution photoabsorption cross-sections in the 3.7-10.8 eV energy range are reinvestigated for nitromethane (CH₃NO₂), while for nitroethane (C₂H₅NO₂), they are reported for the first time. New absorption features are observed for both molecules which have been assigned to vibronic excitations of valence, Rydberg, and mixed valence-Rydberg characters. In comparison with nitromethane, nitroethane shows mainly broad absorption bands with diffuse structures, which can be interpreted as a result of the side-chain effect contributing to an increased number of internal degrees of freedom. New theoretical quantum chemical calculations performed at the time-dependent density functional theory (TD-DFT) level were used to qualitatively hel

SUBMITTER: Dalagnol LVS 

PROVIDER: S-EPMC9940216 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature