DNA has the genetic information storage and transmission capacity according to the sequential order of the monomer and creates a central role in the chemical evolution by copying itself with the proliferation feature. Watson-Crick base pairs define two base pairs with hydrogen bonds. If metal coordination bonds replace hydrogen bonds more stable alternative metallo-DNA sequence can be established. If the replication feature can be obtained for the metallo-DNA, this will greatly benefit the creation of DNA computer keys. In this study, a new type of benzimidazole based metallo-DNA sensors consisting of a connector unit that unsaturated azinil bridge linked to Watson-Crick base pairs with Ni 2+, Hg 2+, Zn 2+, Ag +, Pt 2+, Pd 2+ metal cations and a benzimidazole has been designed. Absorption and emission spectrum of the newly designed aqua medium based fluorophore and their metallo-DNA sensors with selected cations have been theoretically investigated by using DFT method. The logic gates of selected possible sensors which response in the visible region have also been examined in detail in acidic and water phase. As a result of calculated absorption-emission spectrum data show that T-Hg-A-Bnz, A-Ni-T-Bnz, C-Pt-G-Bnz, C-Ni-C-Bnz complexes produce OR gate. T-Zn-T-Bnz and G-Pt-C-Bnz results demonstrated XOR and AND logic gate, respectively.
Today, development of biomolecular structures is generally based on supra- molecules that include non-covalent interactions, such as hydrogen bonds, hydrophobic effects and metal coordination bonds [
Theoretically suggested one dimensional TMn (benzimidazole)n+1 (TM = Sc, Ti, V, Cr, Mn) system’s electronic and magnetic characteristics were investigated with DFT method [
Takezawa and Shionoya presented an abstract about the chemistry of metal-linked base pairs which includes primary approaches to the DNA based molecular systems, molecular designs,structures, characteristics and their applications in their research [
Usage of sensors as logic gates in biochemical researches has begun only recently, but it has started developing [
In this study, metallo-DNA sensors that have new fluorescent characteristics and the capability to work in aqueous mediums have been designed by binding metals (Hg2+, Ag+, Ni2+, Pb2+, Pt2+, Zn2+) that can provide them coordination, especially planar coordination, to Watson-Crick base pairs and their reversible and changeable optical characteristics in acidic mediums have been investigated and possible logic gates have been suggested. As it can be seen on
To explain the structural and electronic characteristics of these sensors in different media, their energies, absorption and emission spectrums, energy
differences between frontier molecular orbitals (HOMO: highest occupied molecular orbital and LUMO: lowest unoccupied molecular orbital) which means HOMO-LUMO gap has been calculated as well as color and emission changes. Same calculations have been made with protonation of sp2 hybrid nitrogen atom of benzimidazole portions and logic gates have been presented for acidic medium and aqueous phase. As a result, since these designed sensors are expected to be potential keys for the DNA computer technology, we expect them to contribute greatly to science and technology applications.
In this study, all the calculations have been performed with Gaussian 09W [
The total energy of the structures (E), Gibbs free energy (G) and enthalpy (H) has been calculated. Along with gas phase calculation, Conductor-Like Screening Model [
Investigation of the DNA bases and their structures with metal and benzimidazole has been divided into two categories as T-A, A-T, C-G and G-C base combinations. All calculations have been conducted in the water phase. Formation energies, frontier molecular orbital band gaps have been calculated and studies particularly have focused on the photophysical properties.
In the first stage, the complexation energies of T-T, T-A and A-T base pairs with metal cations have been calculated and obtained results given in
Base Pairs | Energy Values | |||||
---|---|---|---|---|---|---|
ΔG | Base Pairs | ΔG | Base Pairs | |||
T-T → T-Hg-T T-T → T-Zn-T T-T → T-Ag-T T-T → T-Ni-T T-T → T-Pd-T T-T → T-Pt-T T-A-Bnz → T-Hg-A-Bnz T-A-Bnz → T-Zn-A-Bnz T-A-Bnz → T-Ag-A-Bnz T-A-Bnz → T-Ni-A-Bnz T-A-Bnz → T-Pd-A-Bnz T-A-Bnz → T-Pt-A-Bnz | −122.66 −98.06 −78.26 −183.55 −59.08 −71.98 96.05 −77.00 −64.22 −122.41 −45.89 −56.00 | T-A → T-Hg-A T-A → T-Zn-A T-A → T-Ag-A T-A → T-Ni-A T-A → T-Pd-A T-A → T-Pt-A A-T-Bnz → A-Hg-T-Bnz A-T-Bnz → A-Zn-T-Bnz A-T-Bnz → A-Ag-T-Bnz A-T-Bnz → A-Ni-T-Bnz A-T-Bnz → A-Pd-T-Bnz A-T-Bnz → A-Pt-T-Bnz | -101.32 −81.46 −72.19 −134.85 −50.00 −61.35 −105.22 −84.92 −76.00 −104.55 −54.02 −67.26 | T-T-Bnz → T-Hg-T-Bnz T-T-Bnz → T-Zn-T-Bnz T-T-Bnz → T-Ag-T-Bnz T-T-Bnz → T-Ni-T-Bnz T-T-Bnz → T-Pd-T-Bnz T-T-Bnz → T-Pt-T-Bnz | −112.08 −99.02 −79.37 −184.62 −60.81 −73.26 | |
same with T-T for T-A base pair, too.
Complexation of benzimidazole with T-T base pair and its complexation energies with metal cations prefers the Ni2+ cation. Its sequence is as following: Ni2+ > Hg2+ > Zn2+ > Ag+ > Pt2+ > Pd2+. T-A-Bnz base pair shows the same trend. This sequence is the same as T-T and benzimidazole did not have an impact on adenine.
It is clearly observed from the results, benzimidazole based A-T designed base pair results show that when benzimidazole bonds with the thymine part of this base pair, the first two rows of the sequence slightly changes: Hg2+ > Ni2+ > Zn2+ > Ag+ > Pt2+ > Pd2+. It can be considered that benzimidazole has more effects on thymine. The result shows that, with the exception of the A-T-Bnz base pair which prefers Hg2+ cation, other benzimidazole based DNA base pairs primarily prefer Ni2+ cation.
The energy gap reflects the reactivity or stability of the molecule. HOMO- LUMO energy gap of molecules is considered as a measure of charge transfer and is regarded as an important parameter in determining the properties such as electrical conductivity.
Base Pairs | HOMO-LUMO gap energies | ||||||
---|---|---|---|---|---|---|---|
- | Hg | Zn | Ag | Ni | Pd | Pt | |
T-T T-T-Bnz T-T/T-T-Bnz T-A T-A-Bnz T-A/T-A-Bnz A-T A-T-Bnz A-T/A-T-Bnz | 1.178 1.552 −0.347 0.940 0.980 −0.040 0.940 1.139 −0.199 | 4.602 3.050 1.552 3.432 1.413 2.019 3.432 1.337 2.095 | 4.124 3.107 1.017 3.785 1.392 2.393 3.785 4.372 −0.587 | 4.736 3.009 1.727 3.230 4.565 −1.335 3.230 4.566 −1.336 | 4.649 3.013 1.636 3.263 4.763 −1.500 3.263 4.120 −0.857 | 0.824 0.912 −0.088 3.395 4.680 −1.285 3.395 3.517 −0.122 | 0.926 2.354 −1.428 3.671 4.884 −1.213 3.671 4.227 −0.556 |
Pairs | T-T- Based | T-T-Bnz Based | |||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
λ Abs | Osc | λ Ems | Osc | ∆λ | Pairs λ Abs | Osc | λ Ems | Osc | ∆λ | ||||||||||
T-T T-Hg-T T-Zn-T T-Ag-T T-Ni-T T-Pd-T T-Pt-T | 264 335 460 586 283 866 603 | 0.060 0.230 0.100 0.010 0.004 0.003 0.025 | 293 397 471 709 314 901 738 | 0.020 0.110 0.080 0.009 0.001 0.001 0.013 | 28 43 10 122 31 34 13 | T-T-Bnz T-Hg-T-Bnz T-Zn-T-Bnz T-Ag-T-Bnz T-Ni-T-Bnz T-Pd-T-Bnz T-Pt-T-Bnz | 319 358 468 741 331 967 807 | 0.620 0.560 0.009 0.090 0.046 0.001 0.078 | 337 407 482 808 359 1109 921 | 0.430 0.380 0.005 0.070 0.019 0.008 0.047 | 18 49 13 67 105 141 113 | ||||||||
T-A- Based | T-A-Bnz Based | ||||||||||||||||||
T-A T-Hg-A T-Zn-A T-Ag-A T-Ni-A T-Pd-A T-Pt-A | 301 473 602 645 343 864 767 | 0.030 0.047 0.051 0.088 0.027 0.002 0.700 | 339 509 668 861 457 985 789 | 0.028 0.044 0.040 0.082 0.023 0.001 0.650 | 38 35 65 216 114 121 21 | T-A-Bnz T-Hg-A-Bnz T-Zn-A-Bnz T-Ag-A-Bnz T-Ni-A-Bnz T-Pd-A-Bnz T-Pt-A-Bnz | 334 468 692 781 351 986 801 | 0.060 0.019 0.029 0.067 0.004 0.058 0.061 | 357 509 715 898 477 1108 827 | 0.051 0.016 0.017 0.056 0.003 0.054 0.540 | 22 41 23 116 126 121 26 | ||||||||
A-T- Based | A-T-Bnz Based | ||||||||||||||||||
A-T A-Hg-T A-Zn-T A-Ag-T A-Ni-T A-Pd-T A-Pt-T | 301 473 602 645 343 864 767 | 0.030 0.047 0.051 0.088 0.027 0.002 0.700 | 339. 509 668 861 457 985 789 | 0.028 0.044 0.040 0.082 0.023 0.001 0.650 | 38 35 65 216 114 121 21 | A-T-Bnz A-Hg-T-Bnz A-Zn-T-Bnz A-Ag-T-Bnz A-Ni-T-Bnz A-Pd-T-Bnz A-Pt-T-Bnz | 365 439 658 772 443 822 789 | 0.013 0.019 0.020 0.060 0.002 0.001 0.670 | 404 488 670 893 661 1043 839 | 0.012 0.014 0.018 0.056 0.002 0.001 0.590 | 38 48 12 121 217 221 40 | ||||||||
dazole enters. According to calculations; Hg2+, Ag+ and Zn2+ cations can increase resonance stability of structure and Pt2+ and Pd2+ cations provides thermody- namic stability.
In the scope of this section, absorption and emission spectrum has been studied and results of the complexes formed by T-T, T-A, A-T bases and their benzimidazole based pairs with metals has been given in
In accordance with spectral data of T-T, T-A, A-T base pairs with selected metals and benzimidazole their colors have been determined before and after radiation. The color difference caused by the binding of metal cations to T-T and T-T-Bnz structures is given in the
As in the previous section, complexation energies, band gaps and spectral properties of the targeted structures has been studied in this part, too.
Calculations show that the complexation of C-G and C-C occurs easily with Ni2+ like T-T and A-T ba-ses. The metal cation sequence for C-G is Ni2+ > Hg2+ > Pt2+ > Pd2+ > Ag+ > Zn2+. The metal cation sequence for C-C is Ni2+ > Ag+ > Hg2+ > Zn2+ > Pd2+ > Pt2+. Unlike the others, this sequence is followed by Ag+. When the complexation energies analyzed for created by complexation of Bnz based C-G pairs with metal cations, it has been seen that the bonding of Bnz with guanine is the same as its bonding with G-C base pair and this has not changed the preference of it. The same results have been obtained for G-C-Bnz complex and C-C-Bnz complex. The results of all the complexation calculations
Base Pairs | Energy Values | |||||
---|---|---|---|---|---|---|
ΔG | Base Pairs | ΔG | Base Pairs | |||
C-G → C-Hg-G C-G → C-Zn-G C-G → C-Ag-G C-G → C-Ni-G C-G → C-Pd-G C-G → C-Pt-G G-C-Bnz → G-Hg-CBnz G-C-Bnz → G-Zn-C-Bnz G-C-Bnz → G-Ag-C-Bnz G-C-Bnz → G-Ni-C-Bnz G-C-Bnz → G-Pd-C-Bnz G-C-Bnz → G-Pt-C-Bnz | −140.33 −63.55 −77.77 −154.64 −101.04 −113.36 −132.45 −69.01 −81.34 −150.09 −99.58 −110.78 | C-C → C-Hg-C C-C → C-Zn-C C-C → C-Ag-C C-C → C-Ni-C C-C → C-Pd-C C-C → C-Pt-C C-C-Bnz → C-Hg-CBnz C-C-Bnz → C-Zn-C-Bnz C-C-Bnz → C-Ag-C-Bnz C-C-Bnz → C-Ni-C-Bnz C-C-Bnz → C-Pd-C-Bnz C-C-Bnz → C-Pt-C-Bnz | −91.33 −82.22 −94.27 −110.01 −80.00 −79.88 −132.45 −69.01 −81.34 −150.09 −99.58 −110.78 | C-G-Bnz → C-Hg-G-Bnz C-G-Bnz → C-Zn-G-Bnz C-G-Bnz → C-Ag-G-Bnz C-G-Bnz → C-Ni-G-Bnz C-G-Bnz → C-Pd-G-Bnz C-G-Bnz → C-Pt-G-Bnz C-G-Bnz → C-Hg-G-Bnz C-G-Bnz → C-Zn-G-Bnz C-G-Bnz → C-Ag-G-Bnz C-G-Bnz → C-Ni-G-Bnz C-G-Bnz → C-Pd-G-Bnz C-G-Bnz → C-Pt-G-Bnz | −125.05 −61.04 −73.24 −147.69 −94.26 −104.97 | |
Base Pairs | HOMO-LUMO gap energies | ||||||
---|---|---|---|---|---|---|---|
- | Hg | Zn | Ag | Ni | Pd | Pt | |
C-G C-G-Bnz C-G/C-G-Bnz G-C G-C-Bnz G-C/G-C-Bnz C-C C-C-Bnz C-C/C-C-Bnz | 1.573 0.973 0.600 1.573 0.580 0.993 0.829 0.914 −0.085 | 1.629 0.630 0.999 1.629 2.319 −0.690 2.377 2.051 0.326 | 3.198 3.489 −0.291 3.198 3.452 −0.254 3.800 3.652 0.148 | 1.201 2.708 −1.507 1.201 3.078 −1.877 2.977 2.029 0.948 | 1.814 2.046 −0.232 1.814 3.342 −1.528 2.993 2.916 0.077 | 2.329 3.470 −1.141 2.329 3.211 −0.882 2.979 3.274 −0.295 | 0.825 3.476 −2.651 0.825 3.188 −2.363 2.998 2.706 0.292 |
shows that except for A-T-Bnz base pair which prefers Hg2+ cation, other benzimidazole based DNA base pairs primarily prefer Ni2+ cation. Also, the HOMO-LUMO band gaps of the molecules can be seen in
The absorption and emission spectrum has been studied and results of the complexes have been formed by C-G, C-G and C-C bases and benzimidazole based pairs with metals have been given in
According to
Base pairs that show whatsoever colour change has been determined as in the previous section. Colour changes of the base pairs depending on before and after radiation has been presented in
Pairs | C-G- Based | C-G-Bnz Based | |||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
λ Abs | Osc | λ Ems | Osc | ∆λ | Pairsλ | Abs | Osc | λ Ems | Osc | ∆λ | |||||||
C-G C-Hg-G C-Zn-G C-Ag-G C-Ni-G C-Pd-G C-Pt-G | 263 324 830 794 297 473 454 | 0.037 0.024 0.020 0.045 0.026 0.026 0.029 | 294 450 1047 815 514 491 789 | 0.020 0.170 0.015 0.030 0.025 0.024 0.026 | 30 126 216 21 217 18 334 | C-G-Bnz C-Hg-G-Bnz C-Zn-G-Bnz C-Ag-G-Bnz C-Ni-G-Bnz C-Pd-G-Bnz C-Pt-G-Bnz | 297 349 799 743 311 479 439 | 0.005 0.020 0.020 0.038 0.005 0.007 0.006 | 310 462 921 761 735 491 663 | 0.005 0.016 0.017 0.039 0.004 0.006 0.006 | 13 112 122 18 423 11 194 | ||||||
G-C- Based | G-C-Bnz Based | ||||||||||||||||
G-C G-Hg-C G-Zn-C G-Ag-C G-Ni-C G-Pd-C G-Pt-C | 263 324 830 794 297 473 454 | 0.037 0.024 0.020 0.045 0.026 0.026 0.029 | 294 450 1047 815 514 491 789 | 0.020 0.170 0.015 0.030 0.025 0.024 0.026 | 30 126 216 21 217 18 334 | G-C-Bnz G-Hg-C-Bnz G-Zn-C-Bnz G-Ag-C-Bnz G-Ni-C-Bnz G-Pd-C-Bnz G-Pt-C-Bnz | 279 376 784 718 293 468 403 | 0.015 0.015 0.012 0.081 0.098 0.076 0.006 | 290 597 891 774 417 489 615 | 0.014 0.011 0.011 0.079 0.086 0.075 0.005 | 10 220 107 56 178 21 212 | ||||||
C-C Based | C-C-Bnz Based | ||||||||||||||||
C-C C-Hg-C C-Zn-C C-Ag-C C-Ni-C C-Pd-C C-Pt-C | 398 699 778 670 403 775 786 | 0.001 0.019 0.002 0.009 0.014 0.017 0.086 | 419 742 797 985 729 892 802 | 0.001 0.018 0.002 0.008 0.012 0.011 0.070 | 21 42 18 314 326 117 16 | C-C-Bnz C-Hg-C-Bnz C-Zn-C-Bnz C-Ag-C-Bnz C-Ni-C-Bnz C-Pd-C-Bnz C-Pt-C-Bnz | 343 693 722 691 414 751 769 | 0.001 0.014 0.003 0.014 0.016 0.008 0.023 | 374 711 775 813 635 860 781 | 0.001 0.012 0.002 0.012 0.012 0.005 0.021 | 31 18 52 122 220 108 11 | ||||||
pairs. Blue-green change exhibited in C-Pd-G and its benzimidazole pair. Violet coloured C-Pt-G-Bnz, G-Pt-C-Bnz and C-Ni-C-Bnz pairs have changed their colours to red, orange and again orange, respectively. Colourless pairs C-Hg-G and its Bnz pair has turned their colour to blue while C-Ni-G green.
The most probable DNA base pairs with and without metal cations that could be demonstrate Stokes shift has been selected for logic gate calculations. Acidic media effect is included by the protonation of the nitrogen atom on benzimidazole fragment. For this purpose, a proton has been linked to the nitrogen atom of benzimidazole and calculated their absorption and emission spectrums aqueous phase. The results of the selected T-Zn-T, T-Hg-A, A-Ni-T, C-Pt-G, G-Pt-C and C-Ni-C base pairs have been given in the
Examination of the tables show that T-Hg-A, A-Ni-T, C-Pt-G, C-Ni-C base pairs represents an OR logic gate, while T-Zn-T, G-Pt-C produces AND gate and XOR gate, respectively. In the AND gate for T-Zn-T pair, fluorescence takes
Pairs | λ Abs (nm) | λ Ems (nm) | Δλ (nm) | Input H+ | Input Zn+ | Input Hg2+ | Input Ni+ | Output AND | Output OR | λ Max (nm) | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
T-T-Bnz T-H+-T-Bnz T-Zn-T-Bnz T-Zn,H+-T-Bnz T-A-Bnz T-H+-A-Bnz T-Hg-A-Bnz T-Hg,H+-A-Bnz A-T-Bnz A-H+-T-Bnz A-Ni-T-Bnz A-Ni,H+-T-Bnz | 319 517 468 843 334 412 468 574 365 487 443 364 | 337 531 482 912 357 431 509 581 404 356 661 381 | 18.23 24.81 13.60 91.02 22.87 54.18 41.68 73.20 38.69 43.26 217.40 57.05 | 0 1 0 1 0 1 0 1 0 1 0 1 | 0 0 1 1 | 0 0 1 1 | 0 0 1 1 | 0 0 0 1 | 0 1 1 1 0 1 1 1 | 337.73 531.34 482.10 912.80 357.04 431.13 509.08 581.34 404.40 536.38 661.20 381.09 | ||
Pairs | λ Abs (nm) | λ Ems (nm) | Δλ (nm) | Input H+ | Input Pt+ | Input Ni+ | Output OR | Output XOR | λ Max (nm) | |
---|---|---|---|---|---|---|---|---|---|---|
C-G-Bnz C-H+-G-Bnz C-Pt-G-Bnz C-Pt,H+-G-Bnz G-C-Bnz G-H+-C-Bnz G-Pt-C-Bnz G-Pt,H+-C-Bnz C-C-Bnz C-H+-C-Bnz C-Ni-C-Bnz C-Ni,H+-C-Bnz | 297 363 439 812 279 964 403 321 343 363 414 276 | 310 401 663 940 290 1012 615 340 374 382 635 616 | 13.77 74.43 194.76 217.60 10.38 148.90 212.16 29.03 31.53 37.66 220.34 89.47 | 0 1 0 1 0 1 0 1 0 1 0 1 | 0 0 1 1 0 0 1 1 | 0 0 1 1 | 0 1 1 1 | 0 1 1 0 | 310.80 401.06 663.76 940.62 290.03 1012.1 615.2 340.6 374.60 382.17 635.24 316.43 | |
place when the proton and the Zn2+ cation available in the system at the same time. XOR gate for G-Pt-C occurs in the event of being proton or Pt2+ cation. For the afore-mentioned other base pairs have shown OR logic gateand it means that fluorescence can be seen when the metal cation, proton and both of them are in the system.
Also, bonding of metal cation and protonation of selected pairs has been caused to red shift in absorption spectrum as well as emission spectrum for all the interested base pairs. C-Ni-C-Bnz pair shows the most largest Stokes shift among the molecules that have been selected for logic gates calculations. The C and G base pairs have higher Stokes shift values than the thymine and adenine pairs.
In this study, we have theoretically studied complexation energies, their band gap and electronic absorption-emission spectral behaviors of targeted DNA base pairs in the water phase. In order to determine the appropriate method for UV-vis absorption wavelength maxima of pairs, it has been calculated with three different functionals and compared with the experimental data and each other. Results show that M06/Lanl2dz level is good agreement with experimental absorption wavelength. The energy calculation results give that all the base pairs primarily prefer Ni2+ cation for complexation, whereas A-T base pairs prefer Hg2+ cation. The same trend has been observed in case of being benzimidazole in pairs. HOMO-LUMO band gap results have shown that the resonance stability increased with Hg2+, Ag+ and Zn2+ cations, while the Pt2+ and Pd2+ provide thermodynamically stable. Our calculated electronic spectrum presents that designed DNA base pairs can be use as a probe to detected selected cations. The fluorescence of C-G, G-C pairs answers for Pt2+, Pd2+ and Zn2+ cations, while T-T, T-A and A-T are given for Hg2+, Ag+ and Zn2+ cations. The calculated results for their logic gates have been given that addition of protons to designed DNA pairs causes a red shift for all pairs in the water phase. Also, the presence of metal cations causes a red shift like protonation, except for Ni2+ cation. As a result of calculated absorption-emission spectrum data show that T-Hg-A-Bnz, A-Ni-T-Bnz, C-Pt-G-Bnz, C-Ni-C-Bnz complexes produce OR gate. T-Zn-T- Bnz and G-Pt-C-Bnz results demonstrated XOR and AND logic gate, respectively. In brief, this theoretical study manifestes important electronic and photophysical behaviors of designed metallo-DNA pairs which can be use to determining of selected cations.
We acknowledge the support of TUBITAK (Scientific and Technical Research Council of the Turkish Republic) under grant no. 214Z022.
Sevin, F. Dilmani, M.A., Sarıkavak, K. and Jeddi, S.F. (2017) Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method. Computational Chemistry, 5, 74-90. https://doi.org/10.4236/cc.2017.52007
Methods | T-Hg-T | ||||||
---|---|---|---|---|---|---|---|
HOMO | LUMO | ΔGap(L-H) | ΔG | ΔH | ΔE | Absorbance | |
B3LYP PBE0 M06 | −6.46 −5.56 −6.76 | −1.15 −1.78 −0.95 | 5.30 5.78 5.81 | −595906.58 −595417.20 −595556.71 | −595862.38 −595373.64 −595513.17 | −595874.80 −595386.05 −595525.35 | 269.34 331.99 264.48 |
Base Pairs | Energy Values | ||||||
---|---|---|---|---|---|---|---|
ΔE | ΔG | ΔH | Base Pairs | ΔE | ΔG | ΔH | |
T-T→ T-Hg-T T-T→ T-Zn-T T-T→ T-Ag-T T-T→ T-Ni-T T-T→ T-Pd-T T-T→ T-Pt-T | −113.11 −89.06 −69.98 −147.64 −52.12 −63.41 | −122.66 −98.06 −78.26 −183.55 −59.08 −71.98 | −122.64 −88.49 −69.69 −143.50 −51.23 −61.54 | T-A → T-Hg-A T-A → T-Zn-A T-A → T-Ag-A T-A → T-Ni-A T-A → T-Pd-A T-A → T-Pt-A | −97.02 −77.75 −64.99 −123.26 −47.78 −56.36 | −101.32 −81.46 −72.19 −134.85 −50.00 −61.35 | 95.98 −77.02 −61.76 −119.63 −47.22 −54.49 |
Energy Values | |||||||
---|---|---|---|---|---|---|---|
Base Pairs | ΔE | ΔG | ΔH | Base Pairs | ΔE | ΔG | ΔH |
T-T-Bnz → T-Hg-T-Bnz T-T-Bnz → T-Zn-T-Bnz T-T-Bnz → T-Ag-T-Bnz T-T-Bnz → T-Ni-T-Bnz T-T-Bnz → T-Pd-T-Bnz T-T-Bnz → T-Pt-T-Bnz | −112.91 −89.37 −70.01 −147.98 −52.18 −63.74 | −112.08 −99.02 −79.37 −184.62 −60.81 −73.26 | −112.53 −88.62 −69.91 −143.72 −51.39 −62.35 | T-A-Bnz → T-Hg-A-Bnz T-A-Bnz → T-Zn-A-Bnz T-A-Bnz → T-Ag-A-Bnz T-A-Bnz → T-Ni-A-Bnz T-A-Bnz → T-Pd-A-Bnz T-A-Bnz → T-Pt-A-Bnz | −97.02 −77.75 −64.99 −123.26 −47.78 −56.36 | −96.05 −77.00 −64.22 −122.41 −45.89 −56.00 | −94.01 −75.67 −60.80 −121.33 −45.46 −55.03 |
Base Pairs | Energy Values | ||
---|---|---|---|
ΔE | ΔG | ΔH | |
A-T-Bnz → A-Hg-T-Bnz A-T-Bnz → A-Zn-T-Bnz A-T-Bnz → A-Ag-T-Bnz A-T-Bnz → A-Ni-T-Bnz A-T-Bnz → A-Pd-T-Bnz A-T-Bnz → A-Pt-T-Bnz | −101.11 −83.10 −71.26 −102.95 −51.01 −63.53 | −105.22 −84.92 −76.00 −104.55 −54.02 −67.26 | −98.88 −83.00 −69.77 −100.00 −50.13 −63.06 |
T-M-T | B.L | A.L | T-M-T-Bnz | B.L | A.L |
---|---|---|---|---|---|
T-T T-Hg-T T-Zn-T T-Ag-T T-Ni-T T-Pd-T T-Pt-T | - - Blue Yellow - - Orange | - - Blue - - - - | T-T-Bnz T-Hg-T-Bnz T-Zn-T-Bnz T-Ag-T-Bnz T-Ni-T-Bnz T-Pd-T-Bnz T-Pt-T-Bnz | - - Blue - - - - | - Violet Green - - - - |
T-M-A | B.L | A.L | T-M-A-Bnz | B.L | A.L |
T-A T-Hg-A T-Zn-A T-Ag-A T-Ni-A T-Pd-A T-Pt-A | - Blue Yellow Red - - - | - Green Red - Blue - - | T-A-Bnz T-Hg-A-Bnz T-Zn-A-Bnz T-Ag-A-Bnz T-Ni-A-Bnz T-Pd-A-Bnz T-Pt-A-Bnz | - Blue Red - - - - | - Green - - Blue - - |
A-M-T | B.L | A.L | A-M-T-Bnz | B.L | A.L |
A-T A-Hg-T A-Zn-T A-Ag-T A-Ni-T A-Pd-T A-Pt-T | - Blue Yellow Red - - - | - Green Red - Blue - - | A-T-Bnz A-Hg-T-Bnz A-Zn-T-Bnz A-Ag-T-Bnz A-Ni-T-Bnz A-Pd-T-Bnz A-Pt-T-Bnz | - Violet Red - Violet - - | Violet Green Red - Red - - |
B.L: Before luminescence; A.L: After luminescence
Base Pairs | Energy Values | ||||||
---|---|---|---|---|---|---|---|
ΔE | ΔG | ΔH | Base Pairs | ΔE | ΔG | ΔH | |
C-G → C-Hg-G C-G → C-Zn-G C-G → C-Ag-G C-G → C-Ni-G C-G → C-Pd-G C-G → C-Pt-G | −137.74 −62.16 −75.82 −151.04 −97.76 −110.26 | −140.33 −63.55 −77.77 −154.64 −101.04 −113.36 | −135.80 −60.06 −75.10 −149.86 −95.55 −109.55 | C-C → C-Hg-C C-C → C-Zn-C C-C → C-Ag-C C-C → C-Ni-C C-C → C-Pd-C C-C → C-Pt-C | −88.10 −81.07 −93.00 −108.75 −77.42 −79.55 | −91.33 −82.22 −94.27 −110.01 −80.00 −79.88 | −85.90 −79.56 −89.90 −107.00 −76.20 −76.59 |
Base Pairs | Energy Values | ||||||
---|---|---|---|---|---|---|---|
ΔE | ΔG | ΔH | Base Pairs | ΔE | ΔG | ΔH | |
C-G-Bnz → C-Hg-G-Bnz C-G-Bnz → C-Zn-G-Bnz C-G-Bnz → C-Ag-G-Bnz C-G-Bnz → C-Ni-G-Bnz C-G-Bnz → C-Pd-G-Bnz C-G-Bnz → C-Pt-G-Bnz | −124.05 −61.04 −73.24 −147.69 −94.26 −104.97 | −125.05 −61.04 −73.24 −147.69 −94.26 −104.97 | −123.86 −58.97 −73.00 −146.11 −92.50 −104.00 | G-C-Bnz → G-Hg-CBnz G-C-Bnz → G-Zn-C-Bnz G-C-Bnz → G-Ag-C-Bnz G-C-Bnz → G-Ni-C-Bnz G-C-Bnz → G-Pd-C-Bnz G-C-Bnz → G-Pt-C-Bnz | −130.99 −66.11 −79.05 −148.27 −96.13 −108.60 | −132.45 −69.01 −81.34 −150.09 −99.58 −110.78 | −128.94 −64.89 −78.22 −148.00 −94.99 −108.01 |
Base Pairs | Energy Values | ||
---|---|---|---|
ΔE | ΔG | ΔH | |
C-C-Bnz→ C-Hg-CBnz C-C-Bnz→ C-Zn-C-Bnz C-C-Bnz→ C-Ag-C-Bnz C-C-Bnz→ C-Ni-C-Bnz C-C-Bnz→ C-Pd-C-Bnz C-C-Bnz→ C-Pt-C-Bnz | −130.99 −66.11 −79.05 −148.27 −96.13 −108.60 | −132.45 −69.01 −81.34 −150.09 −99.58 −110.78 | −128.94 −64.89 −78.22 −148.00 −94.99 −108.01 |
C-M-G | B.L | A.L | C-M-G-Bnz | B.L | A.L |
---|---|---|---|---|---|
C-G C-Hg-G C-Zn-G C-Ag-G C-Ni-G C-Pd-G C-Pt-G | - - Green - - Blue Blue | - Blue Green - Green Green - | C-G-Bnz C-Hg-G-Bnz C-Zn-G-Bnz C-Ag-G-Bnz C-Ni-G-Bnz C-Pd-G-Bnz C-Pt-G-Bnz | - - - - - Blue Violet | - Blue - - - Green Red- |
G-M-C | B.L | A.L | C-M-G-Bnz | B.L | A.L |
G-C G-Hg-C G-Zn-C G-Ag-C G-Ni-C G-Pd-C G-Pt-C | - - Green - - Blue Blue- | - Blue Green - Green Green -- | G-C-Bnz G-Hg-C-Bnz G-Zn-C-Bnz G-Ag-C-Bnz G-Ni-C-Bnz G-Pd-C-Bnz G-Pt-C-Bnz | - - - - - Blue Violet | - Yellow - - Violet Green Orange- |
C-M-C | B.L | A.L | C-M-C-Bnz | B.L | A.L |
C-C C-Hg-C C-Zn-C C-Ag-C C-Ni-C C-Pd-C C-Pt-C | - Red - Red Violet - - | Violet - - - - - - | C-C-Bnz C-Hg-C-Bnz C-Zn-C-Bnz C-Ag-C-Bnz C-Ni-C-Bnz C-Pd-C-Bnz C-Pt-C-Bnz | - Red - Red Violet - -- | - - - - Orange - - |