TY - JOUR ID - 12274 TI - Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone JO - Iranian Journal of Chemistry and Chemical Engineering JA - IJCCE LA - en SN - 1021-9986 AU - Ghiaci, Mehran AD - Department of Chemistry, Isfahan University of Technology, Isfahan, I.R. IRAN Y1 - 1988 PY - 1988 VL - 7 IS - 1 SP - 33 EP - 46 KW - Iterative Force-Field Calculation KW - molecular dynamics KW - Cyclooctanone DO - 10.30492/ijcce.1988.12274 N2 - Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of (I) give results consistent with the NMR findings. UR - https://ijcce.ac.ir/article_12274.html L1 - https://ijcce.ac.ir/article_12274_a90311ebf87a76408ac76632b4429dc2.pdf ER -