Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl

Autor: M.A. Zamora, Ricardo D. Enriz, Maria A. Alvarez, Fernando D. Suvire, Edgardo J. Saavedra, Mónica S. Olivella

Publikováno v: Open Chemistry, Vol 10, Iss 1, Pp 248-255 (2012)
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
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The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their r

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https://doaj.org/article/7d74df2d6f84410e99728e1fab086f1f