The geometries of 3 X 2(1H) pyridones(X=NO 2, NH 2, COOH) and their tautomers in the gas phase and DMSO solution(SCRF) have been obtained at HF/6 31G ** and MP2/6 31G ** levels. The influences of intramolecular hydrog...The geometries of 3 X 2(1H) pyridones(X=NO 2, NH 2, COOH) and their tautomers in the gas phase and DMSO solution(SCRF) have been obtained at HF/6 31G ** and MP2/6 31G ** levels. The influences of intramolecular hydrogen bond on the tautomeric equilibrium have also been investigated. In the gas phase, the calculated results show that the enol form is more stable than the keto form for 3 NO 2 2(1H) pyridone, and the ketoenol equilibrium shift right due to the formation of intramolecular hydrogen bond between 3 nitro and 2 hydroxyl group, while for the amino and carboxyl derivatives, the keto forms are favored over the enol forms because of the stronger intermolecular hydrogen bonds in keto tautomers. However, owing to the polarization effects of solvent, it can be predicted that the keto tautomers are dominant for all of the title compounds in DMSO solution, which are in good agreement with the experimental results.展开更多
The 6H-pyridine clusters have been studied by the TOF mass spectrometry,the VUV from synchrotron rediation and the molecular beam technique three-type clusters are observed in the VUV photoionization mass spectroscopy...The 6H-pyridine clusters have been studied by the TOF mass spectrometry,the VUV from synchrotron rediation and the molecular beam technique three-type clusters are observed in the VUV photoionization mass spectroscopy: Pn+(n=2-5,P stands for6H-pyridine molecule), PnH+ (n=2-4) and Pn (H2O)m+(n=4,5, m=1;n=6, m=1,2). ThePnH+ clusters may have the chain structure,the Pn+ and Pn(H2O)m+ clusters may havethe cyclic structures, all of these are formed by the hydrogen-bond.展开更多
文摘The geometries of 3 X 2(1H) pyridones(X=NO 2, NH 2, COOH) and their tautomers in the gas phase and DMSO solution(SCRF) have been obtained at HF/6 31G ** and MP2/6 31G ** levels. The influences of intramolecular hydrogen bond on the tautomeric equilibrium have also been investigated. In the gas phase, the calculated results show that the enol form is more stable than the keto form for 3 NO 2 2(1H) pyridone, and the ketoenol equilibrium shift right due to the formation of intramolecular hydrogen bond between 3 nitro and 2 hydroxyl group, while for the amino and carboxyl derivatives, the keto forms are favored over the enol forms because of the stronger intermolecular hydrogen bonds in keto tautomers. However, owing to the polarization effects of solvent, it can be predicted that the keto tautomers are dominant for all of the title compounds in DMSO solution, which are in good agreement with the experimental results.
文摘The 6H-pyridine clusters have been studied by the TOF mass spectrometry,the VUV from synchrotron rediation and the molecular beam technique three-type clusters are observed in the VUV photoionization mass spectroscopy: Pn+(n=2-5,P stands for6H-pyridine molecule), PnH+ (n=2-4) and Pn (H2O)m+(n=4,5, m=1;n=6, m=1,2). ThePnH+ clusters may have the chain structure,the Pn+ and Pn(H2O)m+ clusters may havethe cyclic structures, all of these are formed by the hydrogen-bond.
