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PubMed Publications| Keyword search (4,163 papers available) |  |
"Kamya PR" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | New insights into the use of (TD-)DFT for geometries and electronic structures of constrained pi-stacked systems: [n.n]paracyclophanes | Kamya PR; Muchall HM; | 19055395 CHEMBIOCHEM |
| 2 | Revisiting the effects of sequence and structure on the hydrogen bonding and π-stacking interactions in nucleic acids | Kamya PR; Muchall HM; | 21721560 CHEMBIOCHEM |
| Title: | New insights into the use of (TD-)DFT for geometries and electronic structures of constrained pi-stacked systems: [n.n]paracyclophanes | ||||
| Authors: | Kamya PR, Muchall HM | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/19055395/ | ||||
| DOI: | 10.1021/jp808144e | ||||
| Publication: | The journal of physical chemistry. A | ||||
| Keywords: | |||||
| PMID: | 19055395 | Category: | Date Added: | 2008-12-06 | |
| Dept Affiliation: |
CHEMBIOCHEM
1 Centre for Research in Molecular Modeling and Department of Chemistry and Biochemistry, Concordia University, Montreal, Quebec H4B 1R6, Canada. |
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Description: |
We have evaluated the performance of three (TD-)DFT functionals with the 6-31+G(d,p) basis set for the reproduction of experimental geometries, vertical ionization potentials, and low excitation energies of a selection of [2.2] and [3.3]paracyclophanes. Overall, (TD-)BH& H outperforms both (TD-)B3LYP and (TD-)PBE0. Some shortcomings are shown by B3LYP for geometries and by BH& H for ionization potentials. Most notably, whereas TD-B3LYP and TD-PBE0 reproduce the wavelength for the first electronic excitation of [n.n]paracyclophanes with weakly interacting aromatic rings, neither handles the strong donor-acceptor interactions in certain substituted [n.n]paracyclophanes, and both seriously underestimate the energy for their first electronic excitation. As the former systems are in many ways similar to stacked nucleic acid bases, we recommend the use of (TD-)PBE0/6-31+G(d,p) for further studies on pi-stacking interactions in constrained systems, such as the base pairs in oligonucleotides. |
