skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Explore Research Products in the PAR
It may take a few hours for recently added research products to appear in PAR search results.


  • Home
  • Search Results
  • Page 1 of 2

Search for: All records

Award ID contains: 1764191

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. ; ; (, The Journal of Physical Chemistry A)
    Full Text Available 
  2. ; ; (, The Journal of Physical Chemistry A)
    We present the vibrational spectra of a series of dicationic, organometallic complexes consisting of a transition metal center (Co, Ni, or Cu) coordinated by 4,4′-di(tert-butyl)- 2,2′-bipyridine (DTBbpy) ligands and a formate adduct. Spectral features are analyzed and assigned through comparison with density functional theory calculations, and structures are reported. Natural population analysis shows that the DTBbpy ligands serve as flexible charge reservoirs in each complex. Shifts in the vibrational signatures of the formate moiety reveal that the nature of the metal center plays a crucial role in the charge distribution and formate−metal binding motif in each complex, illustrating the impact of the metal center on the structural and electronic properties of these complexes. 
    more » « less
    Full Text Available 
  3. ; ; (, The Journal of Physical Chemistry A)
    Full Text Available 
  4. ; ; ; (, The Journal of Physical Chemistry A)
    Full Text Available 
  5. ; (, The Journal of Physical Chemistry Letters)
    Full Text Available 
  6. ; ; ; ; ; (, Journal of the American Chemical Society)
    Full Text Available 
  7. ; ; (, The Journal of Physical Chemistry A)
    Full Text Available 
  8. ; ; (, The Journal of Physical Chemistry A)
    null (Ed.)
    Full Text Available 
  9. ; ; ; ; (, Physical Chemistry Chemical Physics)
    null (Ed.)
    We present electronic spectra containing the Q x and Q y absorption bands of singly and doubly deprotonated protoporphyrin IX, prepared as mass selected ions in vacuo at cryogenic temperatures, revealing vibronic structure in both bands. We assign the vibronic progression of the Q x band using a Frank–Condon–Herzberg–Teller simulation based on time-dependent density functional theory, comparing the observed bands with those calculated for porphine. A comparison of the electronic spectra of the two charge states allows investigation of the electronic Stark effect with an electric field strength beyond the capabilities of typical laboratory setups. We analyze the differences in the electronic spectra of the two charge states using n-electron valence perturbation theory (NEVPT2) and simulated charge distributions. 
    more » « less
    Full Text Available 
  10. ; ; ; (, The Journal of Physical Chemistry Letters)
    Full Text Available