A computational study on Gauche Effect of C8H15O-X (X: OH, NH2, CH3) Conformers
Publish place: 20th Iranian Conference on the Chemistry of Physics
Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ISPTC20_072
تاریخ نمایه سازی: 2 تیر 1397
Abstract:
Theoretical calculations of chemical hardness and stability energy on C8H15O-X (X: OH, NH2, CH3) carriedout by NBO at the B3LYP/6-311+G** level. C8H15O-X have been two distinguishable conformations: one CO-antiposition, and the other CO-gauche position. This calculations confirm importance of LP2O16→ σ*C12-Y(Y=O, N, C)hyperconjugation interactions that can stable the CO-gauche conformers. Chemical hardness of CO-gauche conformersis in good agreement with the energy results. This results show that molecular interaction in the gauche geometriesincreases from compound with X=OH to X=CH3. Actually, the gauche effect with hyperconjugation factor playimportant role in the stability of the gauche geometries.
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Authors
G Kouchakzadeh
Department of chemistry, Khorramabad Branch, Islamic Azad University, Khorramabad, Iran