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By Takashi Kato

During this ebook, the electron-phonon interactions within the charged molecular platforms resembling polyacenes, polyfluoroacenes, B, N-substituted polyacenes, and polycyanodienes are mentioned. They predicted the electron-phonon coupling constants and the frequencies of the vibronic lively modes taking part in a vital position within the electron-phonon interactions for you to speak about how CH-CF, CC-BN, and CC-CN substitutions are heavily on the topic of the fundamental features of the electron-phonon interactions in those molecules by way of evaluating the calculated effects for charged polyacenes with these for charged B, N-substituted polyacenes and polycyanodienes, respectively. The C-C stretching modes round 1500 cm-1strongly couple to the top occupied molecular orbitals (HOMO), and the bottom frequency modes and the C-C stretching modes round 1500 cm-1 strongly couple to the bottom unoccupied molecular orbitals (LUMO) in polyacenes. The C-C stretching modes round 1500 cm -1strongly couple to the HOMO and LUMO in polyfluoroacenes. The B-N stretching modes round 1500 cm -1 strongly couple to the HOMO and LUMO in B, N-substituted polyacenes. The C-C and C-N stretching modes round 1500 cm-1 strongly couple to the HOMO and LUMO in polycyanodienes. the whole electron-phonon coupling constants for the mono cations and mono anions lessen with a rise in molecular measurement in polyacenes, polyfluoroacenes, B, N-substituted polyacenes, and polycyanodienes. mostly, we will be able to anticipate that mono cations and mono anions, within which variety of vendors in line with atom is greater, offers higher worth. The CH-CF, CC-BN, and CC-CN atomic substitutions are potent option to search for better values, and the CH-CF and CC-CN atomic substitutions are potent technique to look for better values in polyacenes. The logarithmically averaged phonon frequencies which degree the frequencies of the vibronic energetic modes enjoying a necessary position within the electron-phonon interactions for the mono cations and mono anions in polyacenes, polyfluoroacenes, B, N-substituted polyacenes, and polycyanodienes are investigated. The values lessen with a rise in molecular measurement in polyacenes, polyfluoroacenes, and polycyanodienes, and the values lessen with a rise in molecular measurement in polyacenes, polyfluoroacenes, B, N-substituted polyacenes, and polycyanodienes. The authors can count on that during the hydrocarbon molecular structures, the values may primarily lessen by means of substituting hydrogen atoms by means of heavier atoms. this is understood from the truth that the frequencies of all vibronic energetic modes in polyacenes downshift through H-F substitution. even if, given that the worth for the LUMO really localized on carbon atoms in huge sized polyfluoroacenes turns into better by way of H-F substitution, the authors can count on that the price for a molecular orbital localized on carbon atoms has available to extend by way of substituting hydrogen atoms by means of heavier atoms if the part styles of the molecular orbital don't considerably swap by way of such atomic substitution. accordingly, the special houses of the vibrational modes and the digital buildings in addition to the molecular weights are heavily concerning the frequencies of the vibronic energetic modes enjoying an enormous function within the electron-phonon interactions within the mono anions of polyfluoroacenes.

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When 1bn is distorted by the E´ mode of 1399 cm–1 toward the same direction as shown in Figure 3, the bonding (antibonding) interaction between N(1) and B(2) becomes stronger, while the bonding (antibonding) interaction between B(3) and N(3) becomes weaker in the LUMO (a) (LUMO (b)). Since such changes in the strengths of orbital interactions are compensated by each other, the energy levels of the LUMO (a) and LUMO (b) are not significantly changed by such a distortion. That is the reason why the B–N stretching E´ mode of 1399 cm–1 hardly couples to the e´ LUMO in 1bn.

When 1bn is distorted by the E´ mode of 1399 cm–1 toward the same direction as shown in Figure 3, the bonding (antibonding) interaction between N(1) and B(2) becomes stronger, while the bonding (antibonding) interaction between B(3) and N(3) becomes weaker in the LUMO (a) (LUMO (b)). Since such changes in the strengths of orbital interactions are compensated by each other, the energy levels of the LUMO (a) and LUMO (b) are not significantly changed by such a distortion. That is the reason why the B–N stretching E´ mode of 1399 cm–1 hardly couples to the e´ LUMO in 1bn.

Let us next look into the electron– phonon interactions between the ag HOMO and the Ag modes in 2cn. We can see from Figure 9 that the Ag mode of 1597 cm–1 the most strongly couples to the ag HOMO in 2cn. This can be understood in view of the phase patterns of the HOMO in 2cn. When 2cn is distorted along the Ag mode of 1597 cm–1 toward the same direction as shown in Figure 3, the bonding interactions between C(3) and C(4) atoms in the HOMO become weaker, and the antibonding interactions between N(2) and C(3) atoms become stronger.

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