Essay on Hydrogen Concentration Of Hydrogen Bonding

Essay on Hydrogen Concentration Of Hydrogen Bonding

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Since the free sensor has a greater solubility in aprotic solvents, further study has been carried out using 1:199 of MeOH: acetone solvent mixture. We expect, introducing MeOH may results in formation of hydrogen bonding in the chelation site which can suppress the quenching response. We performed a DFT calculation for the free sensor by adding a MeOH molecule explicitly, (to form a hydrogen bond in acetone environment) to see the changes in energy levels. However, adding a MeOH molecule does not change energies significantly which are shown in green dash lines of depicted energy diagram in Figure 5.9. This confirmed that the hydrogen bonding do not play a significant role in this system. Therefore, we decided to use acetone as a solvent for further calculations to save CPU time. Upon binding with Zn2+ which is shown in Figure 5.10 undergoes dramatic structure changes. In order to form strong interactions between two N atoms pyridine receptor group tilled up to chelate with Zn2+. There is a two-coordination interaction with two N atoms (N in pyridine and methyl amine groups) and Zn2+ where the bond distances are 2.104˚A and 2.215˚A respectively. However, bond lengths are significantly larger than the typical sp2 hybridized N and Zn bond length (~ 1.960 ˚A).76 The dihedral angle between two N atoms (N1-C2-C3-N4) of free sensor is 117.58 while 33.73 for free sensor. Further, the distance between pyridine and anthracene is 6.49 Å in the free sensor but, it increases to 7.11 Å in the Zn2+ bound sensor. Therefore these observations give clear evidence for the conformational changes of free senor upon addition of Zn2+ ions. The calculated frontier molecular orbitals of Zn2+ bound sensor in acetone have been generated from the optimized...

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...thracene after the addition of Zn2+. It indicates that the decrease rigidity of anthracene ring in the free sensor and the increase rigidity of sensor- Zn2+ complex. Also, the peak at 759 cm-1 in the anthracene red shifted to 711 cm-1 in the presence of Zn2+ due to the C=C stretching in the benzene rings at the two edges in the anthracene group. The peaks are attributed to the bending and rocking modes of the anthracene did not change, while most of the signals were weakened after the addition of Zn2+.i.e. the peaks around 1200- 1550 cm-1 . Those observations gives clear evidence for the rigidity of anthracene molecule in the presence of Zn2+. Therefore computational prediction matches with experimental data quite well. Furthermore, herein we report this sensor has a great selectivity towards physiologically active cations which we will discussed in section 5.7.

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