Lowest ionisation and excitation energies of biologically important heterocyclic planar molecules

Mantela, Marilena; Morphis, A.; Tassi, Maria; Simserides, Constantinos

doi:10.1080/00268976.2015.1113313

Cited by 9 publications

(14 citation statements)

References 59 publications

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and

are calculations of the vertical ionization energies at the Ionization Potential Equation of Motion Coupled Cluster with Singles and Doubles (IP-EOMCCSD)/aug-cc-pVDZ level of theory and vertical excitation energies at the Completely Renormalised Equation of Motion Coupled Cluster with Singles, Doubles, and non-iterative Triples (CR-EOMCCSD(T))/aug-cc-pVDZ level of theory, respectively, ref. [ 29 ].…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, those from Ref. [ 29 ], where only 2p

orbitals had been used, and finally, electron transfer parameters from Ref. [ 52 ], where only 2p

orbitals had been used.…”

Section: Resultsmentioning

confidence: 99%

“…The sixth column lists the electron transfer parameters of Reference [52], where only 2p z orbitals had been used. The fourth and seventh columns list the transfer parameters with the parameterization of Reference [29], where only 2p z orbitals had been used. All transfer parameters are given in meV.…”

Section: Base or Basementioning

confidence: 99%

“…|t LCAO,H | |t H | [55] |t H | [29] |t LCAO,L | |t L | [52] |t L | [29] In Figure 8, we illustrate the absolute values of transfer parameters for all possible combinations of successive base pairs for holes and for electrons. The figure contains the transfer parameters obtained from our LCAO calculations using all valence orbitals, along with the corresponding parameters found in Ref.…”

Section: Xymentioning

confidence: 99%

“…f LCAO is the relevant oscillator strength. I CC and E CC are the energies calculated at the IP-EOMCCSD/aug-cc-pVDZ and CR-EOMCCSD(T)/aug-cc-pVDZ level of theory[29]. I exp and E exp are the experimental data.…”

mentioning

confidence: 99%

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LCAO Electronic Structure of Nucleic Acid Bases and Other Heterocycles and Transfer Integrals in B-DNA, Including Structural Variability

2021

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To describe the molecular electronic structure of nucleic acid bases and other heterocycles, we employ the Linear Combination of Atomic Orbitals (LCAO) method, considering the molecular wave function as a linear combination of all valence orbitals, i.e., 2s, 2px, 2py, 2pz orbitals for C, N, and O atoms and 1s orbital for H atoms. Regarding the diagonal matrix elements (also known as on-site energies), we introduce a novel parameterization. For the non-diagonal matrix elements referring to neighboring atoms, we employ the Slater–Koster two-center interaction transfer integrals. We use Harrison-type expressions with factors slightly modified relative to the original. We compare our LCAO predictions for the ionization and excitation energies of heterocycles with those obtained from Ionization Potential Equation of Motion Coupled Cluster with Singles and Doubles (IP-EOMCCSD)/aug-cc-pVDZ level of theory and Completely Normalized Equation of Motion Coupled Cluster with Singles, Doubles, and non-iterative Triples (CR-EOMCCSD(T))/aug-cc-pVDZ level of theory, respectively, (vertical values), as well as with available experimental data. Similarly, we calculate the transfer integrals between subsequent base pairs, to be used for a Tight-Binding (TB) wire model description of charge transfer and transport along ideal or deformed B-DNA. Taking into account all valence orbitals, we are in the position to treat deflection from the planar geometry, e.g., DNA structural variability, a task impossible for the plane Hückel approach (i.e., using only 2pz orbitals). We show the effects of structural deformations utilizing a 20mer evolved by Molecular Dynamics.

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“…

and

Section: Resultsmentioning

confidence: 99%

“…Furthermore, those from Ref. [ 29 ], where only 2p

orbitals had been used, and finally, electron transfer parameters from Ref. [ 52 ], where only 2p

orbitals had been used.…”

Section: Resultsmentioning

confidence: 99%