مشخصات پژوهش

عنوان	Semiemperical SCF MO study of ring inversion in 1,1,4,4,7,7-tetramethylcyclononane and trimeric acetone peroxide
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Medium rings; Conformational analysis; Stereochemistry; Semiempirical
چکیده	An investigation employing the MNDO, AM 1 and PM3 semicemperical SCF MO methods to çalculate structure optimization and conformational interconversion pathways for 1.1 .4,4,7,7-tetramethylcyclononane (1) and 3.3.6.6;9,9-tetramethyl- 1.2.4,5.7.8-hexaoxa- cyclononane (trimetric acetone peroxide. (2) has been undertaken. both compounds take the symmetricat TBC (D3) conformation. Compounds 1 and 2 are expected to have chiral stability at room temperature as their conformational racemization energies are higher than 80 kj mol -1.
پژوهشگران	فاروق نصیری (نفر سوم)، م. ر. حسینی طباطبائی (نفر دوم)، عیسی یاوری (نفر اول)