Dissertation > Excellent graduate degree dissertation topics show

Thiourea synthesis , characterization and quantitative structure-activity relationship (QSAR)

Author: BanZuoXun
Tutor: HuangJie
School: Northwestern University
Course: Energy and chemical
Keywords: Acylthiourea Heat capacity Thermal behavior Theoretical calculation QSAR study
CLC: O622.7
Type: Master's thesis
Year: 2011
Downloads: 42
Quote: 0
Read: Download Dissertation

Abstract


Thiourea compounds have excellent anti-bacterial nature and favorable bioactivity. It is worth studying on the relationship between the molecular structure of these compounds and their biological activities. The research methods of basing on structure-activity relationship of these compounds are founded, which made the synthesis of this kind of compounds have definite purpose and direction, the development cost of these thiourea anti-bacterial can be greatly reduced. Therefore, This research has important theoretical significance and application value.This thesis comprises two parts:1) synthesis, characterization and properties of thiourea compounds; 2) structure-activity relationship (QSAR) of thiourea compoundsThe first part, four new thiourea compounds. show below:4,4’-bis(3-N-Methoxyformyl thioureido)-diphenylmethane4,4’-bis(3-N-Ethoxyformyl thioureido)-diphenylmethane4,4’-bis(3-N-Benzoyl thioureido)-diphenylmethane4,4’-bis(3-N-p-Methxoylbenzoyl thioureido)-diphenylmethaneAll these compounds were characterized by IR, Elemental analysis, and’HNMR. The specific heat capacity of the aforementioned four compounds were determined using continuous Cp mode, with a Micro-DSCⅢmicro-heat instrument at 298.5 K. The enthalpy, entropy and Gibbs free energy of compounds were calculated for temperatures between 283 K and 353 K. relative to the standard temperature 298.5K. The DSC, TG/DTG methods were used to study the thermal behaviors of the above four compounds. Quantum chemical study on the above two compounds with Gaussian 03W package.The second part:The data bioactivity of 44 thiourea compounds synthesized by our research group were collated; The geometries and enthalpy of formation of these compounds were fully optimized with the Gaussian 03 package, the Dipole moment, Molecular polarizability, Energy of the highest occupied molecular orbital(EHOMO), Energy of the lowest unoccupied molecular orbital(ELUMo) and Natural atomic charges of these compounds are tabulated. The data quantitative structure-activity relationship (QSAR) of these compounds are analyzed by the methods of multiple linear stepwise regressions study with software SPSS 16.0 for Windows. The QSAR study result shows that the main factors affecting the bioactivities of these thiourea compounds are Molecular polarizability and Energy of the highest occupied molecular orbital(EHOMO).

Related Dissertations

  1. Synthesis and Characterization on Semi-Aromatic Polyamides Containing Benzoxazole Units,O633.5
  2. Structure and Characterization of Room Temperature Self-crosslinked Acrylonitrile-butadiene-styrene,TQ325.2
  3. Research on Thermal Physical Parameters of Asphalt Mixture,U414
  4. Theoretical and Numerical Investigation on the Residual Thermal Stress Distribution in Single Lap Joint,TG491
  5. Thermochemistry on the Coordination Behavior of 2-pyrazinecarboxylic Acid with Metallic Elements.,O621.13
  6. Selection and Optimization of Film-Foring Additives for Lithium-Ion Battery,TM912
  7. Research on Dynamic Character of Open-loop System Surface Water Source Heat Pump System,TU831.3
  8. The Analysis of the Ground Source Heat Pump System Based on the Thermo-Economic,TU833
  9. Study on Blasting Parameters in Seam Blasting Base on the Function of Guiding Hole,TD235.3
  10. Calorimetrical Measurement of Protein Adsorption on Hydrophobic Interaction Adsorbent,O629.73
  11. Structural Evolution and Kinetic Analysis during Oxidative Stabilization of Polyacrylonitrile-Based Fibers,TQ342.3
  12. Research and Design of the Express Calorimeter,TH81
  13. Research on Preparationand Properties of Phase Change Mortar,TB34
  14. Study on Synthesis and Biological Activity of N-Flurobenzoyl-N’-Substituted Pyrimidylthioureas,TQ450.1
  15. Experimental Study of Resistance to RC Bending Beams Strengthed with Near Surface Mounted CFRP Strips,TU378.2
  16. Application of Perforated Plate in Train Air Supply System,U270.383
  17. Estimation of the Heat Capacity of Supercooled Solute and Related Thermodynamic Properties from Solubility Measurements,TQ013.1
  18. Vertical heat exchanger heat transfer performance of,TU831.4
  19. The natural palm acid-modified inhibitor Preparation and anti- CO 2 corrosion properties of,TG174.42
  20. The Synthesis, Crystal Structure and Anion Recognition Properties Research of the Acylthiourea and Its Complexes,O621.13
  21. The Study on the Construction and Performance of the New and Efficient Cavity Insulated Composite Wall,TU111

CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Various types of organic compounds > Sulfur compounds
© 2012 www.DissertationTopic.Net  Mobile