TY - JOUR
T1 - Structure, conformation, and stereoelectronics of 1,4,5,8-tetraazadecalins. Chemical, multinuclear NMR and molecular mechanics studies
AU - Müller, Raffaello
AU - von Philipsborn, Wolfgang
AU - Schleifer, Leah
AU - Aped, Pinchas
AU - Fuchs, Benzion
N1 - Funding Information:
We are grateful to Dr. R. W. Turner for a sample of compound 10. The calculations were performed on a CYRER 170/990 computer at the Computational Center of Tel-Aviv University. We thank Dr. Hanoch Senderowitz for help with some calculations, Mrs. Sarah Weinman for technical assistance and Prof. Uri Shmueli and Prof. Israel Goldberg for crystallographical advice. This work has been supported by the Swiss National Science Foundation (to the Zurich group).
PY - 1991
Y1 - 1991
N2 - We present a multidisciplinary investigation of some known and new 1,4,5,8-tetraazadecalin (TAD) derivatives. Their structure, static and dynamic conformational analysis, isomerization pathways and relative stabilities were studied using 1H-, 13C-, and 15N-NMR techniques. Molecular mechanics calculations were carried out using the MM2 force field and an earlier modified version for NCN containing systems. The peculiar stereoelectronic features of the CNCNC moieties in the TAD systems are emphasized.
AB - We present a multidisciplinary investigation of some known and new 1,4,5,8-tetraazadecalin (TAD) derivatives. Their structure, static and dynamic conformational analysis, isomerization pathways and relative stabilities were studied using 1H-, 13C-, and 15N-NMR techniques. Molecular mechanics calculations were carried out using the MM2 force field and an earlier modified version for NCN containing systems. The peculiar stereoelectronic features of the CNCNC moieties in the TAD systems are emphasized.
UR - http://www.scopus.com/inward/record.url?scp=0026071803&partnerID=8YFLogxK
U2 - 10.1016/S0040-4020(01)80940-6
DO - 10.1016/S0040-4020(01)80940-6
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AN - SCOPUS:0026071803
SN - 0040-4020
VL - 47
SP - 1013
EP - 1036
JO - Tetrahedron
JF - Tetrahedron
IS - 6
ER -