75245-21-5Relevant academic research and scientific papers
SYNTHESIS AND CONFORMATIONAL BEHAVIOR OF E-3,4-DIETHYL-2,2,5,5-TETRAMETHYLHEXENE-3
Lenoir, Dieter,Malwitz, Dietmar,Meyer, Bernd
, p. 2965 - 2968 (1984)
Synthesis of 2 is described by reductive coupling of 1; the temperature dependent 1H-NMR-spectrum can be described by the interconversion of the two preferred conformations 2a and 2b (ΔG300=18.3 kcal/mole), which is qualitatively described by force-field calculations.
Rotational Barriers of Strained Olefines
Doering, William v. E.,Roth, Wolfgang R.,Bauer, Frank,Breuckmann, Rolf,Ebbrecht, Thomas,at al.
, p. 1263 - 1276 (2007/10/02)
For the olefins 1-8 heats of formation have been derived from heats of hydrogenation and force-field calculations, respectively.From the kinetics of their geometrical isomerisation the corresponding values for the transition states were obtained.The rotational barriers, which vary by nearly 30 kcal/mol, can be described by a unique torsional potential (65.9 +/- 0.9 kcal/mol), which is independent of the degree of substitution, if a correction is made for the steric energy contribution in the ground- and transition-states. - Key Words: Rotational barriers / Olefins, strained / Heat of Hydrogenation / Force-field calculation
