Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations

L.N.SANTAGATA; F:D.SUVIRE; ENRIZ R.D.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2001 vol. 536 p. 173 - 188

0166-1280

We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond angles of the cyclic molecules studied. Speci®cally, we will accept that three consecutive bond angles associated with the ring closure condition can vary their values between certain previously ®xed limits. We also introduce the concept of ªfamilyº which permit the ªagglutinationº of neighborhood con®gurations when their number is too large. Two small systems, cyclopentane and cyclohexane, were chosen to illustrate the GASCOS partially relaxed ring closure method in optimizing cyclic structures.