Dissertation > Excellent graduate degree dissertation topics show

Theoretical Studies on Intermolecular Interaction of S-tetrazine High-nitrogen Materials

Author: HuYin
Tutor: MaHaiXia
School: Northwestern University
Course: Applied Chemistry
Keywords: Are Tetrazine compounds Intermolecular interactions Density functional theory NBO analysis Thermodynamic Properties
CLC: O621.13
Type: Master's thesis
Year: 2010
Downloads: 131
Quote: 3
Read: Download Dissertation

Abstract


Are Tetrazine compounds generally have a higher enthalpy, and lower sensitivity and good thermal stability, and the high nitrogen and low hydrocarbon content in the molecular structure so as to have a higher density, and easily reach the oxygen balance is being generated, recently developed a class of new energetic materials has good application prospects. Including energy materials intermolecular interactions of its diffusion, aggregation, and a variety of physical properties such as density and detonation have a major impact, and safety and mechanical properties of energetic materials is closely related with the intermolecular interactions. Therefore, studies Tetrazine compounds intermolecular interactions has important theoretical and practical significance. This paper uses the Gaussian 98 program, the 6-31G * ,6-311G * ,6-311 G ** basis set level of density functional theory (Density Functional Theory, DFT) B3LYP method, a systematic study of 3,6 - diamino-S-tetrazine (DATZ), 3,6 - diamino-S-tetrazine-1 ,4 - dioxide (LAX-112), 3,6 - dihydrazine yl-S-tetrazine (DHT ), 3,6 - bis (1 - hydrogen-1 ,2,3,4 - tetrazol-5 - amino)-S-tetrazine (BTATz), 3,6 - two the guanidino-S-tetrazine (DGTz ) and 3,6 - the guanidine dinitro-S-four-triazine (DNGTz) are Tetrazine compound dimer and Datz-NH3, (LAX-112)-HF polymer intermolecular interactions. Obtained in each calculation level system optimized geometries; of each optimized geometries vibration analysis, there was no imaginary frequency, indicating that they correspond to the respective minimum points of the potential energy surface; basis set superposition error (Basis Set Superposition error, BSSE) and zero-point energy (Zero Point Energy, ZPE) correction system intermolecular interaction energy; analysis by the natural bond orbital (Natural Bond Orbital, NBO) electronic distribution and transfer system, and reveals the nature of intermolecular interactions; obtained based on statistical thermodynamics 200.0 ~ 800.0 K temperature range changes of thermodynamic properties of the polymer formed from the monomer; explore the polymer structure - performance relationship; revealed from the monomer to the polymerization Homologous body. Are tetrazine high nitrogen compound intermolecular interaction theory research results show that: (1) the interaction between the molecules are larger impact on the structure of the molecule, sensitivity and stability. (2) the calculation results with the experimental results coincide well reflect are Tetrazine compound polymer structure - performance relationship. (3) Formulation Design has laid a theoretical foundation for further extends the practical range of applications of the theory of energetic system of intermolecular interactions.

Related Dissertations

  1. Quinoline ring substituted camptothecin QSAR Studies,R914
  2. WC / graphene composite electronic structure and electron transport properties,O613.71
  3. Density Functional Theory Calculation on Principle Vitamin Eliminating Free Radicals,TS201
  4. A Density Functional Theory Study for Wn C0,± （n=1-6） Clusters,O641.1
  5. A Study for Structure and Properties of OsnN0, ± （n=1-6） Clusters,O641.1
  6. Influence of Doping Effect on Zinc Oxide by First Principles Studies,O614.241
  7. First-principles Study on Magnetic and Optical Properties of Rutile TiO2,O614.411
  8. Mg-Ni-La bulk metallic glass systems and hydrogen storage properties of crystallization,TG139.8
  9. Imitation cotton copolyester synthesis and fiber preparation,TQ342
  10. Boron Clusters and lithium, boron-doped aluminum atom clusters Density Functional Theory Study,O469
  11. Density Functional Theory Studies on the Structures and Electronic Properties of Mo and Mo2N Clusters,O561
  12. Theoretical Studies on I-V Properties of Organic Molecular Junctions,O561
  13. The Theoretical Prediction of Isomers and Infrared Spectrum of Interstellar Molecule SiC4H,O561.3
  14. Density Functional Theory for the Associating Fluid of A_a Type,O414.1
  15. Density Functional Theory Study for the Charged Hard Sphere Fluids,O414.1
  16. Magnetic and Electronic Properties of X/Graphene(X=H,Fe,Co) Systems,TB383.1
  17. The Study of Heterocyclic Series of Energetic Materials Structure and Properties,TB34
  18. Theoretical Calculation and Analysis of Electronic Structure of Single-Walled Carbon Nanotube,TB383.1
  19. Calculation of Thick Oil of Petroleum Reduction,TE624
  20. A Study of High-Pressure Behavior of β-HMX,TQ560.1
  21. The Crystal Structure and Characteristics of the Metal Complexes with Phenanthroline or Its Derivatives,O621.13

CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Theory of organic chemistry,physical organic chemistry > Organic Chemistry Structure Theory
© 2012 www.DissertationTopic.Net  Mobile