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
Academic Article
Publication Date:
2002
Iris type:
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
List of contributors: