The thermodynamic energy barrier to peptide bond formation was found to decrease with increasing temperature: the standard free energy of peptide bond formation did appear to become negative in the region of 60掳C. The possible significance of these results for peptide bond formation under prebiotic ...
The energetics of hydrogen incorporation into strained Si-Si bonds are examined using first-principles density-functional-pseudopotential calculations. It is found that an increase in the bond length of the initial Si-Si bond leads to a lower formation energy for the Si-H-Si configuration. A simp...
Ab initio investigation of the spectroscopic constants, bond dissociation energies of germanium monohalides, germanium dihalides and their ionic systems, viz. GeX, GeX−, GeX+, GeX2, GeX2− and GeX2+ (X = F, Cl, Br and I) have been carried out using correlation consistent triple...
RE Asfin,GS Denisov,KG Tokhadze - 《Journal of Molecular Structure》 被引量: 29发表: 2002年 Determination of enthalpies of formation of organic free radicals from bond dissociation energies The values of C−H and C−I bond dissociation energies were used to calculate the enthalpies of form...
The minimum energy required for the conversion AB → [AB +]* → A + is equal to the sum of the electron affinity of AB, the ionisation energy of AB, and the bond dissociation energy for the process AB + → A +. The formation of various positive ions from the nitrobenzene negative ...
Ab initio investigation of the spectroscopic constants, bond dissociation energies of germanium monohalides, germanium dihalides and their ionic systems, viz. GeX, GeX, GeX+, GeX2, GeX2and GeX2+(X=F, Cl, Br and I) have been carried out using correlation consistent triple-zeta basis sets ...
Part 4. New synthesis of vicinal diamines using zinc powder-promoted carbon–carbon bond formation. Green. Chem. 2, 117–119 (2000). Article CAS Google Scholar Schlomberg, H. et al. Structural insights into poly(heptazine imides): a light-storing carbon nitride material for dark ...
Growth of fullerenes from graphite sheets requires bond breaking and bond rearrangement to form pentagons and finite temperatures to overcome energy barriers. Thermodynamical arguments are used to discuss the temperature- and size-dependence of the formation of the new forms of carbon. We argue that ...
Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon We investigate hydrogen dissociation from an isolated Si-H bond in bulk silicon, using {ital ab initio} density-functional total-energy calculations. From ... B Tuttle,CGVD Walle - 《Physical Review B Condensed...
The influence of bond energy was estimated using the discrete lattice plane/nearest neighbour broken bond model. It was found that the dependence of interface energy on the type of nitride was closely related to changes of the bond energies between Fe, X and N atoms before and after formation...