2017
DOI: 10.4236/cc.2017.52007
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Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method

Abstract: 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. WatsonCrick 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 compu… Show more

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“…The dipole moment is higher for the AT base pair and the HL gap is higher for the reported AAST and WCST base pairs. For (AAHB, AT, and AU)–M 2 /M 2 2+ complexes, we find the B3lyp/LANL2DZ:6-31G** method to be appropriate and for (AAST, WCST)–M 2 /M 2 2+ complexes, we have carried out calculations using CAM-B3LYP/LANL2DZ:6-31G**and PBE1PBE/cc-pVDZ:6-31G** methods and reported the final calculations using the CAM-B3LYP/LANL2DZ:6-31G** method. The comparison of relative energies (au) of the (AAST, WCST)–M 2 2+ complexes is given in Table S2.…”
Section: Resultsmentioning
confidence: 99%
“…The dipole moment is higher for the AT base pair and the HL gap is higher for the reported AAST and WCST base pairs. For (AAHB, AT, and AU)–M 2 /M 2 2+ complexes, we find the B3lyp/LANL2DZ:6-31G** method to be appropriate and for (AAST, WCST)–M 2 /M 2 2+ complexes, we have carried out calculations using CAM-B3LYP/LANL2DZ:6-31G**and PBE1PBE/cc-pVDZ:6-31G** methods and reported the final calculations using the CAM-B3LYP/LANL2DZ:6-31G** method. The comparison of relative energies (au) of the (AAST, WCST)–M 2 2+ complexes is given in Table S2.…”
Section: Resultsmentioning
confidence: 99%