Theoretical study of the silicon–oxygen hydrides SiOHn(n=0–4) and SiOH+n(n=0–5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities

1993 ◽  
Vol 99 (9) ◽  
pp. 6697-6703 ◽  
Author(s):  
David J. Lucas ◽  
Larry A. Curtiss ◽  
John A. Pople
Keyword(s):  
Theoretical Study ◽  
Enthalpies Of Formation ◽  
Proton Affinities ◽  
Ionization Energies ◽  
Dissociation Energies ◽  
Silicon Oxygen

scholarly journals AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC2Hx(x= 0, 1, 2) ISOMERS

2012 ◽  
Vol 761 (2) ◽  
pp. 178 ◽  
Author(s):  
Ralf I. Kaiser ◽  
Sergey P. Krishtal ◽  
Alexander M. Mebel ◽  
Oleg Kostko ◽  
Musahid Ahmed
Keyword(s):  
Theoretical Study ◽  
Ionization Energies

A Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies

1995 ◽  
Vol 117 (34) ◽  
pp. 8816-8822 ◽  
Author(s):  
Susan L. Boyd ◽  
Russell J. Boyd ◽  
Paul W. Bessonette ◽  
Denise I. Kerdraon ◽  
Nicole T. Aucoin
Keyword(s):  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

Bond Energies

2008 ◽  
Author(s):  
José A. Martinho Simões ◽  
Manuel Minas da Piedade
Keyword(s):  
Driving Forces ◽  
Theoretical Models ◽  
Enthalpies Of Formation ◽  
Chemical Bonds ◽  
Bond Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Or Groups ◽  
Quantum Chemistry Calculations ◽  
Standard Enthalpies Of Formation

Although standard enthalpies of formation provide information about the net stability of molecules and their transformations, they do not always indicate stability of individual bonds. This analysis normally involves parameters, loosely called “bond energies,” that reflect the amount of energy required to cleave chemical bonds. Bond energies are essential for understanding the nature of chemical bonds. They can be used to assess the results from quantum chemistry calculations (or from other, less sophisticated theoretical models) and thus support or oppose the descriptions of those bonds. Moreover, bond energy values also enable us to estimate the driving forces of chemical reactions by considering the strengths of all the bonds that are cleaved and formed. In fact, there are many reactions for which the standard enthalpies of formation of all reactants and products are not available (and cannot be easily estimated) but whose energetics can be predicted from the appropriate bond energies. In the previous chapters, we attempted to review all the important parameters in molecular energetics, but to avoid unnecessary distraction, we deliberately omitted bond energies from the discussion. The literature is plagued with a variety of concepts that fall into that designation but are not always synonymous. We can find names like bond strengths, bond enthalpies, bond energies, bond dissociation enthalpies, bond dissociation energies, bond disruption enthalpies, bond enthalpy terms, intrinsic bond energies, and symbols like D, D̄, 〈D〉, E, BDE, and so on. The meaning of these concepts it not always obvious and, unfortunately, some are occasionally misused. Now we look into each one of them. Consider a molecule AB, where A and B can be atoms or groups of atoms.

Experimental and Theoretical Study of the Structures and Enthalpies of Formation of the Synthetic Reagents 1,3-Thiazolidine-2-thione and 1,3-Oxazolidine-2-thione

2009 ◽  
Vol 113 (40) ◽  
pp. 10772-10778 ◽  
Author(s):  
María Victoria Roux ◽  
Manuel Temprado ◽  
Pilar Jiménez ◽  
Concepción Foces-Foces ◽  
Rafael Notario ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Enthalpies Of Formation
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