PMID- 25975430
OWN - NLM
STAT- MEDLINE
DCOM- 20160208
LR  - 20161125
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 17
IP  - 22
DP  - 2015 Jun 14
TI  - Electronically excited states of PANH anions.
PG  - 14761-72
LID - 10.1039/c5cp01354b [doi]
AB  - The singly deprotonated anion derivatives of nitrogenated polycyclic aromatic 
      hydrocarbons (PANHs) are investigated for their electronically excited state 
      properties. These include single deprotonation of the two unique arrangements of 
      quinoline producing fourteen different isomers. This same procedure is also 
      undertaken for single deprotonation of the three nitrogenation isomers of 
      acridine and the three of pyrenidine. It is shown quantum chemically that the 
      quinoline-class of PANH anion derivatives can only produce a candidate 
      dipole-bound excited state each, a state defined as the interaction of an extra 
      electron with the dipole moment of the corresponding neutral. However, the 
      acridine- and pyrenidine-classes possess valence excited states as well as the 
      possible dipole-bound excited states where the latter is only possible if the 
      dipole moment is sufficiently large to retain the extra electron; the valence 
      excitation is independent of the radical dipolar strength. As a result, the 
      theoretical vertically computed electronic spectra of deprotonated PANH anion 
      derivatives is fairly rich in the 1.5 eV to 2.5 eV range significantly opening 
      the possibilities for these molecules to be applied to longer wavelength studies 
      of visible and near-IR spectroscopy. Lastly, the study of these systems is also 
      enhanced by the inclusion of informed orbital arrangements in a simply 
      constructed basis set that is shown to be more complete and efficient than 
      standard atom-centered functions.
FAU - Theis, Mallory L
AU  - Theis ML
AD  - Georgia Southern University, Department of Chemistry, Statesboro, GA 30460, USA. 
      rfortenberry@georgiasouthern.edu.
FAU - Candian, Alessandra
AU  - Candian A
FAU - Tielens, Alexander G G M
AU  - Tielens AG
FAU - Lee, Timothy J
AU  - Lee TJ
FAU - Fortenberry, Ryan C
AU  - Fortenberry RC
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
RN  - 0 (Anions)
RN  - 0 (Polycyclic Aromatic Hydrocarbons)
RN  - N762921K75 (Nitrogen)
SB  - IM
MH  - Anions
MH  - Computer Simulation
MH  - Electron Transport
MH  - *Models, Chemical
MH  - *Molecular Dynamics Simulation
MH  - Nitrogen/*chemistry
MH  - Polycyclic Aromatic Hydrocarbons/*chemistry
EDAT- 2015/05/16 06:00
MHDA- 2016/02/09 06:00
CRDT- 2015/05/16 06:00
PHST- 2015/05/16 06:00 [entrez]
PHST- 2015/05/16 06:00 [pubmed]
PHST- 2016/02/09 06:00 [medline]
AID - 10.1039/c5cp01354b [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2015 Jun 14;17(22):14761-72. doi: 10.1039/c5cp01354b.