Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine

Benavides, Tapia; Rafael, Antonio

doi:10.3998/ark.5550190.0009.514

Cited by 7 publications

(2 citation statements)

References 25 publications

(28 reference statements)

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“…The absorption bands at around 537 and 1580 cm À1 which were assigned to Zn-N bonding, respectively. 42,43 Absorption peaks between the 2800-3050 cm À1 are due to C-H stretching vibration of the alkane groups. We can also identify a broad resonance corresponding to OH group vibrations at B3100-3600 cm À1 .…”

Section: Pccp Papermentioning

confidence: 99%

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Experimental and first-principles study of guanine adsorption on ZnO clusters

Chandraboss

Karthikeyan

Senthilvelan

2014

Phys. Chem. Chem. Phys.

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Theoretical investigation of guanine, DNA base adsorption on the ZnO model clusters, viz., Zn2O2, Zn3O3, Zn4O4 ring (R) and Zn4O4 wurtzite (W) in terms of geometry, binding site, binding energy (EB), energy gap (Eg), electronic and spectral properties were studied by a density functional theory (DFT) method. The guanine adsorption on the ZnO (G-ZnO) clusters is modeled by the B3LYP/LanL2DZ method. The calculated binding energy (EB) and energy gap (Eg) of the guanine molecule are highly dependent on the nature of the cluster size and vary with the size of the clusters. Physisorption proceeded via formation of the NZn bond between guanine and the active Zn(2+) site on ZnO. The HOMO-LUMO energies show that charge transfer occurs in the G-ZnO clusters, from ZnO to guanine to better understand the interaction. The Mulliken charges are computed. The electronic properties of ZnO and G-ZnO clusters were compared with different basis sets (B3LYP/6-31G, B3LYP/6-311G, MP2/6-31G and MP2/LanL2DZ). Experimental information like microscopic and spectroscopic evidence is also included for understanding the guanine-ZnO interactions. The G-ZnO composite was prepared by a precipitation method and characterized by SEM with EDX, FT-IR and FT-RAMAN analysis. The interaction of guanine with ZnO nanoparticles was observed by UV-vis spectroscopy. The experimental results are compared with the DFT results in the light of these new insights.

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Section: Pccp Papermentioning

confidence: 99%

“…For comparison, the computed vibrational frequency of G-ZnO clusters of the most intense peak 536 cm À1 and the experimental values for the G-ZnO composite is 537 cm À1 (Zn-N bond), respectively. 42…”

Section: Pccp Papermentioning

confidence: 99%