شماره ركورد كنفرانس :
4046
عنوان مقاله :
مطالعه AB initio و DFT تاثير الكتروني بر (نايترنواتينيل) جرميلن هاي جديد
عنوان به زبان ديگر :
Ab initio and DFT study of electronic effects on new (nitrenoethynyl) germylenes
پديدآورندگان :
سليماني اميري سميه solesomy@yahoo.com دانشگاه آزاد اسلامي واحد كرج; , بدرقه سحر sahar.badargheh@yahoo.com باشگاه پژوهشگران جوان و نخبگان دانشگاه آزاد اسلامي واحد كرج; , ميرزا بهروز b_mirza@azad.ac.ir دانشگاه آزاد اسلامي واحد كرج; , اسدبيگي نسيم nasimasadbeygi@yahoo.com دانشگاه آزاد اسلامي واحد كرج;
كليدواژه :
Singlet , Triplet , Quintet , Ground state , (Nitrenoethynyl) , X , germylene , DFT , Ab initio
عنوان كنفرانس :
چهارمين كنفرانس بين المللي نوآوري هاي اخير در شيمي و مهندسي شيمي
چكيده فارسي :
Acetylene linked reactive intermediates of (nitrenoethynyl)-X-germylenes almost are experimentally unreachable (X–Ge–C≡C–N; X = H (1), CN (2), OH (3), NH2 (4), NO2 (5), and CHO (6)). The effect of electron donating and electron withdrawing groups compared and contrasted at B3LYP, HF, MP2, MP4, CCSD, and QCISD(T) levels with 6-311++G(d,p) basis set. All singlet (nitrenoethynyl)germylenes formed by one local closed-shell singlet germylene subunit (δ2π0) and one local open-shell singlet nitrene subunit (π1π1). Also, one local closed-shell singlet germylene subunit (δ2π0) and one local triplet nitrene subunit (π1π1) observed for triplet (nitrenoethynyl)germylenes. The species of 3s, 4s, 3t, 4t species could play a key role as an intermediate in mechanism identification of chemical reactions. Finally, one local triplet divalency subunit (π1π1) and also other local triplet nitrene subunit (π1π1) found for quintet states described the most unstable states.
چكيده لاتين :
Acetylene linked reactive intermediates of (nitrenoethynyl)-X-germylenes almost are experimentally unreachable (X–Ge–C≡C–N; X = H (1), CN (2), OH (3), NH2 (4), NO2 (5), and CHO (6)). The effect of electron donating and electron withdrawing groups compared and contrasted at B3LYP, HF, MP2, MP4, CCSD, and QCISD(T) levels with 6-311++G(d,p) basis set. All singlet (nitrenoethynyl)germylenes formed by one local closed-shell singlet germylene subunit (δ2π0) and one local open-shell singlet nitrene subunit (π1π1). Also, one local closed-shell singlet germylene subunit (δ2π0) and one local triplet nitrene subunit (π1π1) observed for triplet (nitrenoethynyl)germylenes. The species of 3s, 4s, 3t, 4t species could play a key role as an intermediate in mechanism identification of chemical reactions. Finally, one local triplet divalency subunit (π1π1) and also other local triplet nitrene subunit (π1π1) found for quintet states described the most unstable states.
