Electronic Distribution of SN2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
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
Nitrile Infrared Intensities Characterize Electric Fields and Hydrogen Bonding in Protic, Aprotic, and Protein Environments.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c00675
Abstract: Nitriles are widely used vibrational probes; however, the interpretation of their IR frequencies is complicated by hydrogen bonding (H-bonding) in protic environments. We report a new vibrational Stark effect (VSE) that correlates the electric field… read more here.
Keywords: nitrile infrared; bonding protic; hydrogen bonding; infrared intensities ... See more keywords