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0342664620
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note
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-3.
-
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-
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16
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84988129057
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-
Theoretical calculations were carried out at the semiempirical RHF AM1 method, as implemented in the MOPAC 6.0 program (Stewart, J. P. P. J. Comput. Chem. 1989, 10, 209; Stewart, J. P. P. ibid. 1988, 44, 5597; Stewart, J. P. P. QCPE 1989, program 455). The transition states for intramolecular cyclization 4-Z->5/5′ (A, B) and 4-E->5/5′ (C, D) were located using the SADDLE routine implemented in MOPAC. Further refinements of these approximate transition state geometries were carried out by minimizing the norm of energy (Baker, J. J. Comput. Chem. 1986, 7, 385) using the eigenvector-following (EF) method. The resulting geometries have a one negative vibration frequency (McIver, J. W.; Komornicky, A. J. Am. Chem. Soc. 1972, 94, 2625) and verification using intrinsic reaction coordinate calculations for modes 1 and -1 leads to the reactants and products of the reactions.
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J. Comput. Chem.
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Stewart, J.P.P.1
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17
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0004779782
-
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Theoretical calculations were carried out at the semiempirical RHF AM1 method, as implemented in the MOPAC 6.0 program (Stewart, J. P. P. J. Comput. Chem. 1989, 10, 209; Stewart, J. P. P. ibid. 1988, 44, 5597; Stewart, J. P. P. QCPE 1989, program 455). The transition states for intramolecular cyclization 4-Z->5/5′ (A, B) and 4-E->5/5′ (C, D) were located using the SADDLE routine implemented in MOPAC. Further refinements of these approximate transition state geometries were carried out by minimizing the norm of energy (Baker, J. J. Comput. Chem. 1986, 7, 385) using the eigenvector-following (EF) method. The resulting geometries have a one negative vibration frequency (McIver, J. W.; Komornicky, A. J. Am. Chem. Soc. 1972, 94, 2625) and verification using intrinsic reaction coordinate calculations for modes 1 and -1 leads to the reactants and products of the reactions.
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Stewart, J.P.P.1
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18
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0004235078
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program 455
-
Theoretical calculations were carried out at the semiempirical RHF AM1 method, as implemented in the MOPAC 6.0 program (Stewart, J. P. P. J. Comput. Chem. 1989, 10, 209; Stewart, J. P. P. ibid. 1988, 44, 5597; Stewart, J. P. P. QCPE 1989, program 455). The transition states for intramolecular cyclization 4-Z->5/5′ (A, B) and 4-E->5/5′ (C, D) were located using the SADDLE routine implemented in MOPAC. Further refinements of these approximate transition state geometries were carried out by minimizing the norm of energy (Baker, J. J. Comput. Chem. 1986, 7, 385) using the eigenvector-following (EF) method. The resulting geometries have a one negative vibration frequency (McIver, J. W.; Komornicky, A. J. Am. Chem. Soc. 1972, 94, 2625) and verification using intrinsic reaction coordinate calculations for modes 1 and -1 leads to the reactants and products of the reactions.
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QCPE
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Stewart, J.P.P.1
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19
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84988122931
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Theoretical calculations were carried out at the semiempirical RHF AM1 method, as implemented in the MOPAC 6.0 program (Stewart, J. P. P. J. Comput. Chem. 1989, 10, 209; Stewart, J. P. P. ibid. 1988, 44, 5597; Stewart, J. P. P. QCPE 1989, program 455). The transition states for intramolecular cyclization 4-Z->5/5′ (A, B) and 4-E->5/5′ (C, D) were located using the SADDLE routine implemented in MOPAC. Further refinements of these approximate transition state geometries were carried out by minimizing the norm of energy (Baker, J. J. Comput. Chem. 1986, 7, 385) using the eigenvector-following (EF) method. The resulting geometries have a one negative vibration frequency (McIver, J. W.; Komornicky, A. J. Am. Chem. Soc. 1972, 94, 2625) and verification using intrinsic reaction coordinate calculations for modes 1 and -1 leads to the reactants and products of the reactions.
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Baker, J.1
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0342415826
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McIver, J.W.1
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