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A molecular-orbital-based molecular mechanics approach to study conjugated systems

✍ Scribed by J. Kao; D. Leister; M. Sito

Publisher
Elsevier Science
Year
1985
Tongue
French
Weight
268 KB
Volume
26
Category
Article
ISSN
0040-4039

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✦ Synopsis

The Allinger's MM2 program has been extended to calculate conjugated systems including N, 0, and S hetero atoms. The molecular mechanics (MM) or force field method has been shown to be a very reliable, fast, and efficient way of determining molecular structures, energies, and other properties for a wide variety of compounds. l-3 There are several force fields for which extensive usage have been reported and are currently in use worldwide. However, it appears that the Allinger's MM2 force field is the most popular one at this time.'-'+ Efforts to extend MM2 to calculate conjugated systems by including a r-system molecular orbital (MO) treatment in calculations have been reported in several versions.4 However, all of these reported MM2

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