The vicinal H,H and H,C coupling constants along the Ph-CH2AB-CRHM-C-X(=O)R' spin system of 5-benzyl substituted hydantoins together with the results of accompanying force field (TRIPOS) and quantum chemical ab initio calculations (GAUSSIAN-94 with atomic basis set of 3-21G type) were employed to report on the rotamer population about the hydantoin C(5)-benzyl substituent bond. The conformation having the phenyl ring folded over the hydantoin ring system proved to be preferred. (C) 1999 Elsevier Science B.V. All rights reserved.
NMR spectroscopic and theoretical structural analysis of 5-benzyl substituted hydantoins in solution / Benassi, Rois; Bregulla, A; Henning, D; Heydenreich, M; Kempter, G; Kleinpeter, E; Taddei, Ferdinando. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - STAMPA. - 475:(1999), pp. 105-112.
NMR spectroscopic and theoretical structural analysis of 5-benzyl substituted hydantoins in solution
BENASSI, Rois;TADDEI, Ferdinando
1999
Abstract
The vicinal H,H and H,C coupling constants along the Ph-CH2AB-CRHM-C-X(=O)R' spin system of 5-benzyl substituted hydantoins together with the results of accompanying force field (TRIPOS) and quantum chemical ab initio calculations (GAUSSIAN-94 with atomic basis set of 3-21G type) were employed to report on the rotamer population about the hydantoin C(5)-benzyl substituent bond. The conformation having the phenyl ring folded over the hydantoin ring system proved to be preferred. (C) 1999 Elsevier Science B.V. All rights reserved.
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