Vibrational circular dichroism within the polarizable continuum model: A theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution
Articolo
Data di Pubblicazione:
2002
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
DENSITY-FUNCTIONAL THEORY; SELF-CONSISTENT-FIELD; AB-INITIO CALCULATION; ATOMIC AXIAL TENSORS; ABSOLUTE-CONFIGURATION; PREDOMINANT CONFORMATIONS; L-ALANINE; ANALYTICAL DERIVATIVES; NUMERICAL APPLICATIONS; GEOMETRY OPTIMIZATION
Elenco autori:
Corni, Stefano
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