Electronic Distribution of SN2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies.
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DOI: 10.1021/acs.jctc.1c01209
Abstract: A novel IRC-TS-CCTDP method to investigate transition states (TS) is proposed in which changes in the molecular geometry follow atomic displacements corresponding to the imaginary frequency normal coordinate. Electronic charge structure changes can be analyzed… read more here.
Keywords: cctdp; infrared intensities; irc; charge ... See more keywords