Conformational study of a strained tolanophane by dynamic 1H NMR spectroscopy and computational methods.

Autor: Hossein Reza Darabi, Marjan Azimzadeh Arani, Mohsen Tafazzoli, Mina Ghiasi
Zdroj: Chemical Monthly / Monatshefte für Chemie; Oct2008, Vol. 139 Issue 10, p1185-1189, 5p
Abstrakt: Abstract  The existence of a short C–H ⋯ π (alkyl–alkyne) interaction in the structure of a strained and relatively rigid tolanophane is expected to hinder the rotation about the C–C sp3 single bond. Variable-temperature NMR experiments (performed in three solvents, CDCl3, THF-d8, and acetone-d6) and ab initio density functional calculations were carried out to investigate its dynamic nature. An energy barrier of 48.6 kJ/mol is determined at coalescence (210 K) with acetone-d6 which is in good agreement with calculation result (54 kJ/mol). [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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