Bent equilibrium structures

The numbers in parentheses gives the energy differences [kcal mol ] between the linear and the bent equilibrium structures. 

The partial charges (E) have been calculated for the bent equilibrium structures. 

The value in parentheses gives the percentage contribution to the total attractive interactions AE tat + The value in parentheses gives the percentage contribution to the total orbital interactions The partial charges (E) have been calculated for the bent equilibrium structures. 

Apply the bent-bond model to the preferred conformations of acetaldehyde and propene. Do bent-bonds maintain or remove eclipsing interactions in the equilibrium structures of the two molecules Formulate a simple rule based on the bent-bond model for predicting conformational preferences in systems containing trigonal atoms. 

The CH(F)=XH2 series has planar equilibrium structures for X = C and Si, while for X = Ge, Si and Pb the optimized fraws-bent geometry is more stable (Table 2). The planar forms for the last three X atoms are calculated to be 0.3, 2.3 and 5.4 kcalmol-1 higher in energy than the respective fraws-bent forms. DFT/CEP-5ZP calculations using the B3LYP functional do not show stationary states in the planar geometry for the Sn and Pb compounds, while, as noted above, at the ab initio CAS(4,4)/CEP-DZP level... 

VO(acac)2. - An ab initio calculation was completed to determine the equilibrium geometry of this metal complex. For this calculation and our subsequent calculations, the acetylacetonate ligand was approximated by the (acac ) ligand which shows the methyl groups replaced by hydrogens so as to decrease the time required to complete the calculations. This simplification has been found satisfactory in previous studies The predicted equilibrium structure shows the (acac ) ligands were bent away from a plane that is perpendicular to the V = Obond (Fig. 2). 

We obtained planar Da structures for DD, TCDD, and OCDD in good agreement with X-ray diffraction data. The equilibrium structure for DHA is bent along an axis through two methylene groups, and in the C2v point group rather than D2h- The SCF energies of DD, TCDD, and OCDD are -609.925861, -2444.469648, and -4279.978835 in hartree, respectively. 

We proceed as follows after a brief explanation of the basic algebraic aspects required to couple two structures of the type (4.1), we consider the general problem of triatomic molecules with both linear and bent equilibrium geometry. We then address the construction of more sophisti-... 

---