Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds.
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ABSTRACT:
SUBMITTER: Paoloni L
PROVIDER: S-EPMC8009518 | biostudies-literature | 2020 Aug
REPOSITORIES: biostudies-literature
Publications
Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds.
Paoloni Lorenzo L Fusè Marco M Baiardi Alberto A Barone Vincenzo V
Journal of chemical theory and computation 20200729 8
The UPS spectra of six hydrocarbon cage compounds have been investigated by a Green-function approach in conjunction with a full harmonic treatment of vibrational modulation effects. The remarkable agreement with experimental results points out the reliability of the proposed computational approach and the strong interplay of stereoelectronic and vibrational effects in tuning the overall spectra. ...[more]
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