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Geometry relaxation in acyclics, molecular mechanics calculations of halopropanes.

✍ Scribed by Raymond J. Abraham; James Tabony

Publisher
Elsevier Science
Year
1975
Tongue
French
Weight
176 KB
Volume
16
Category
Article
ISSN
0040-4039

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✦ Synopsis

No. 25 2097 Table. Calculated and Observed Rotamer Energies in 1,2,3.-trichloro (I) and tribromo (2) propanes. Rotamerd Ninimum Energy Geometry Relative Energy (kcals/mole) ClC2 c, w c 12 w c 23

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## Abstract A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both inter‐ and intramolecular polarization are handled within a single scheme. An analytical formula for removing intramolecular polarization from