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Prediction of the formation and stabilities of energetic salts and ionic liquids based on ab initio electronic structure calculations

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Keywords
  • A Computational Approach To Predict The Thermodynamics For Forming A Variety Of Imidazolium-Based Sa
  • The Gas-Phase Proton And Methyl Cation Acidities Of Several Protonating And Methylating Agents
  • As Well As The Proton And Methyl Cation Affinities Of Many Important Methyl-
  • Nitro-
  • And Cyano- Substituted Imidazoles
  • Have Been Calculated Reliably By Using The Computationally Feasible Dft (B3Lyp) And Mp2 (Extrapolate
  • These Accurately Calculated Proton And Methyl Cation Affinities Of Neutrals And Anions Are Used In C
  • Organic Solids
  • And Organic Liquids
  • These Quantities Were Used To Construct A Thermodynamic Cycle For Salt Formation To Reliably Predict
  • An Adjustment Of The Gas Phase Thermodynamic Cycle To Account For Solid- And Liquid-Phase Chemistrie
  • This Has Been Applied To Imidazoles (The Cation To Be Formed) With Alkyl
  • Nitro
  • And Cyano Substituents
  • The Proton And Methyl Cation Donors Studied Were As Follows: Hcl
  • Hbr
  • Hi
  • (Ho)(2)So2
  • Hso3Cf3 (Tfoh)
  • And Hso3(C6H4)Ch3 (Tsoh)
  • Ch3Cl
  • Ch3Br
  • Ch3I
  • (Ch3O)(2)So2
  • Ch3So3Cf3 (Tfoch3) And Ch3So3(C6H4)Ch3 (Tsoch3)
  • As Substitution Of The Cation With Electron-Withdrawing Groups Increases
  • The Triflate Reagents Appear To Be The Best Overall Choice As Protonating And Methylating Agents
  • Even Stronger Alkylating Agents Should Be Considered To Enhance The Chances Of Synthetic Success
  • When Using The Enthalpies Of Reaction For The Gas-Phase Reactants (Eq 6) To Form A Salt
  • A Cutoff Value Of - 13 Kcal Mol(-1) Or Lower (More Negative) Should Be Used As The Minimum Value For
Disciplines
  • Design
  • Economics

Abstract

Queen's University Belfast | Undergraduate Prospectus For Entry 2014 | Section 2 |A-Z of Degrees The A–Z of Degrees 2 BSc Honours Accounting 3 yrs (N400) Accounting with French 4 yrs (N4R1) Accounting with Spanish 4 yrs (N4R4) Economics and Accounting (see Economics entry) The Subject Accounting is concerned with the provision of economic information for both internal and external organisational stakeholders. The undergraduate Accounting degrees at Queen's are designed primarily for students who intend to enter the accounting profession and as such contain considerable practical content, as well as essential theory in the various specialisations of Financial Accounting, Management Accounting, Auditing, Taxation and Finance. Content The Single Honours Accounting degree comprises compulsory modules together with optional modules available in the School. The compulsory modules are: Year 1 Accounting Information Systems Economics 1 Introduction to Legal Study and Basic Contract Law Introductory Accounting 1 Introductory Accounting 2 Statistical Methods Year 2 Financial Accounting Financial Decision-making Financial Market Theory Management Accounting Managerial Behaviour Year 3 Advanced Financial Accounting Advanced Management Accounting Auditing and Accountability Law of Business Organisations Taxation Students studying Accounting with a Modern Language substitute two core language modules each year for some of those above. For details of the Economics and Accounting degree, please see the Economics entry on page 92. UNDERGRADUATE PROSPECTUS 2014 | Queen’s University Belfast | Q75 QBELF50 A Accounting Entrance Requirements Accounting A-level: AAB/AAA + GCSE Mathematics grade B. Accounting with a Modern Language A-level: AAB/AAA + GCSE Mathematics grade B. For French option: normally A-level French or AS-level French grade B. For Spanish option: normally A-level Spanish or AS-level Spanish grade B or GCSE Spanish grade B or evide

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