Strain energies, calculated

HEAT OF FORMATION AND STRAIN ENERGY CALCULATIONS (UNIT=KCAUMOLE)... 

Once requiring minicomputers and worksta tions many molecular mechanics programs are avail able for personal computers The information that strain energy calculations can provide is so helpful... 

Make molecular models of the two chair conformations of cis 1 tert butyl 4 phenyl cyclohexane What is the strain energy calculated for each conformation by molecular mechanics Which has a greater preference for the equatorial onentation phenyl or tert butyD... 

The steric constant Es and related quantities do not constitute the only approach to the study of steric effects on reactivity. Steric strain energy calculations and topological indices are more recent approaches. Qualitative concepts have been... 

Figure 4.3 Cycloalkane strain energies, calculated by taking the difference between cycloalkane heat of combustion per CH2 and acyclic alkane heat of combustion per CH2, and multiplying by the number of CH2 units in a ring. Small and medium rings are strained, but cyclohexane rings are strain-free.

The location of hydrogen atoms by electron diffraction suffers from some uncertainty, and in order to confirm the state of hybridization of the olefinic carbons, Traetteberg et al. (177) undertook a combined electron diffraction and strain energy calculation study of 1-methyl-frans-cyclooctene. Calculations, us-... 

Molecular Mechanics Models. Methods for structure, conformation and strain energy calculation based on bond stretching, angle bending and torsional distortions, together with Non-Bonded Interactions, and parameterized to fit experimental data. 

Since molecular mechanics "strain energy" calculations (43, 44) have become a valuable tool in interpretation of molecular structure results from crystallographic studies, certain computing techniques used there will be mentioned. The method is simple in principle the strain energy of a particular conformation of a molecule is expressed as the sum of terms of several types, each related to certain structural parameters for example, bond length, non-bonded contacts, torsion angle. 

A1 HF/6-31G(d) from References 190 and 193 strain energies calculated at CEP-31G(d) are given in Reference 241. 

In the previous three lessons, variations in the parameters for the Co-N bond length were considered. Here we will examine the effects of changing the force constant and the ideal bond-length for the Co-N potential on the isomer distribution. Shown in Table 17.13.2 are the parameters used and the corresponding strain energies calculated for the three isomers. 

---