Dissertation > Excellent graduate degree dissertation topics show

Quantum Chemical Calculation and Spectral Study of the Porphyrin and Its Aggregates

Author: XiangMei
Tutor: ChenDongMing
School: University of Science and Technology of China
Course: Physical and chemical
Keywords: Tetroxa porphyrin π radicals The ginger - Taylor distortion ESR DFT Aggregates Resonance Raman spectroscopy
CLC: O626
Type: Master's thesis
Year: 2009
Downloads: 140
Quote: 0
Read: Download Dissertation

Abstract


Porphyrin compounds involved in many life processes, and have important applications in the high-tech field. This paper is to carry out a number of novel porphyrins and porphyrin aggregates of quantum chemical calculations and spectroscopic studies will contribute to the understanding of its structure and the nature of the electronic states, and to provide a basis for the practical application of the relevant system. Chapter porphyrin aggregates and porphyrin analogs TOP, and Raman spectroscopy, resonance Raman spectroscopy, molecular polarizability, electron density functional theory gives a brief introduction. Second chapter with DFT methods tetraoxa porphyrin radical dynamic Jahn - Teller effect theory DFT-B3LYP/6-31G (d) Research tetraoxa the porphyrin-ion [TOP] - [TOP ·] radicals, its maternal TOP neutral ground state of the molecule structure. The calculation results show that the the: Ginger - Taylor effect caused rectangular distortion [TOP] - and [TOP ·] is planar D2h structure, two rectangular structure may be conjugated through the diamond structure transition state mutual conversion. [TOP ·] - and [TOP ·] free radicals in the H atom (aH) calculated ESR spectrum of isotropic hyperfine coupling constants, the calculated and experimental values ??agree very well. Linear electron - vibration coupling constants calculated by DFT methods, the results show that the aberrations BB1g vibration mode [TOP ·] and [TOP ·] ginger - Taylor played a key role, which belongs to the B1g-B symmetric Cα- Cm and Cβ-Cβ stretching vibration and furan symmetric deformation vibration is particularly important. Chapter porphyrin acid (H4THPP2) spectroscopic properties of aggregates. Including free alkali (H2THPP) of the four (4 - hydroxyphenyl) porphyrin (4 - hydroxyphenyl) porphyrin the acid (H4THPP2) monomer and aggregates visible absorption spectroscopy and Raman spectroscopy. The study found that the: H4THPP2 B aggregates with a redshift of gathering body of the local structure of the disorder makes its B band widens. Resonance light scattering (RSL) on the state of aggregation of the porphyrin diacid. Tetraphenylporphyrin diacid (H4TPP2), as well as fully protonated four (4 - pyridyl) the porphyrin diacid (H8TPyP6), Raman spectra compared to the four (4 - hydroxyphenyl) porphyrin di Raman spectroscopy, acid (H4THPP2) monomer and its aggregates with the proposed preliminary identification. And combined with semi-empirical quantum chemical calculations to analyze the structure and intermolecular aggregates, initially proposed aggregation aggregates the main driving force for the Cl-ions mediated intermolecular hydrogen bonds.

Related Dissertations

  1. Density Functional Theory Study of Dimethyl Ether Adsorption on the Low-Index Pt Surface,O485
  2. The Algorithm of DFT with a Subset of Output Points Based on TS101 and Its Software Implementation,TN911.72
  3. Differeces in Physical and Chemical Properties and Organic Carbon Stability of Black Soil between Cropping Systems in Northeast China,S153
  4. The Clinical Analysis between the TCM Syndromes of Subacute Thyroiditis (Hyperthyroidism Stage),R259
  5. Theoretical Studies on Cyclization Mechanism and Regioselectivities of Selected Organic Reactions,O643.12
  6. Hydrogen complex photochemical Theoretical Study,O641.1
  7. Pyridine Metal Complexes electronic spectra and redox properties of theoretical research,O627
  8. A Density Functional Theory Study for Wn C0,± （n=1-6） Clusters,O641.1
  9. A Study for Structure and Properties of OsnN0, ± （n=1-6） Clusters,O641.1
  10. Flavonoids hydration and antioxidant molecules Quantum chemical study,TQ460.1
  11. First-principles Study on the Influence of Doping on the Strength of Super-hard Materials,O469
  12. Study of Intelligent Control on Power Phase Test Technology,TP368.1
  13. Implementation of DFT Based on First-order Moments Using FPGA,TN911.72
  14. Spin- flip transition metals react with acetonitrile relativistic density functional theory study,O621.13
  15. Moire grating CCD subdivision research,TP212
  16. The Research of the Influence of Du-Moxibustion Across Ginger and Garlic to ESR and CRP in Treating as with Cold-damp Blocking Syndrome,R246
  17. Adsorption and Oxidation of CO on the Highly Active Catalyst CU-CEO2 （111）: First Principles Study,O469
  18. Density Functional Theory Studies of the Interaction between Gold Cluster and Organic Molecules,O561
  19. Detection of BPA by Surface-Enhanced Raman Scattering,TQ243.1
  20. Silanol reaction quantum chemical calculations,O643.12
  21. The Effects of Different Conservation Tillage Treatmentson Different Soil Physical Properties in the Winter Wheat Field of Oasis Area,S512.11

CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Heterocyclic compounds
© 2012 www.DissertationTopic.Net  Mobile