Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is the unsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chair interconversion processes were calculated. The process via a chair transition state of C, symmetry has calculated -1 barrier of 39.7 kJ mol and is suggested to interpret a IH-NMR coalescence of 1 observed with Ae = 22.2 kJ mol . The calculated energy barrier for boat (C) process is 47.1 kJ mol . Thus, the boat process explains a -1 second observed 1H NMR coalescence with ,6,G = 34.3 kJ mol.
Yavari, I., & Kabiri-Fard, H. (2015). An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene. Journal of Physical & Theoretical Chemistry, 3(3), 23-30.
MLA
Issa Yavari; Hassan Kabiri-Fard. "An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene". Journal of Physical & Theoretical Chemistry, 3, 3, 2015, 23-30.
HARVARD
Yavari, I., Kabiri-Fard, H. (2015). 'An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene', Journal of Physical & Theoretical Chemistry, 3(3), pp. 23-30.
VANCOUVER
Yavari, I., Kabiri-Fard, H. An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene. Journal of Physical & Theoretical Chemistry, 2015; 3(3): 23-30.
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