دانشگاه مازندران

 آمار

تعداد نشریات31
تعداد شماره‌ها479
تعداد مقالات4,665
تعداد مشاهده مقاله7,304,068
تعداد دریافت فایل اصل مقاله5,466,250
Azizi, Seyed Naser, Ehsani Tilami, Salma, Mosavi, Fatematozzahra. (1391). Ab Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase. پژوهشنامه مدیریت اجرایی, 1(1), 9-16.
Seyed Naser Azizi; Salma Ehsani Tilami; Fatematozzahra Mosavi. "Ab Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase". پژوهشنامه مدیریت اجرایی, 1, 1, 1391, 9-16.
Azizi, Seyed Naser, Ehsani Tilami, Salma, Mosavi, Fatematozzahra. (1391). 'Ab Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase', پژوهشنامه مدیریت اجرایی, 1(1), pp. 9-16.
Azizi, Seyed Naser, Ehsani Tilami, Salma, Mosavi, Fatematozzahra. Ab Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase. پژوهشنامه مدیریت اجرایی, 1391; 1(1): 9-16.

Ab Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase

Caspian Journal of Chemistry
مقاله 2، دوره 1، شماره 1، اسفند 2012، صفحه 9-16    اصل مقاله (277.6 K)
نوع مقاله: Review paper
نویسندگان
Seyed Naser Azizi* 1؛ Salma Ehsani Tilami2؛ Fatematozzahra Mosavi2
1Analytical Division, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran
2University of Mazandaran
تاریخ دریافت: 21 مرداد 1390،  تاریخ بازنگری: 15 شهریور 1390،  تاریخ پذیرش: 15 شهریور 1390 
چکیده
Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geometries optimized at the AM1 semi-empirical method. The GIAO-HF calculations were carried out with using different basis sets: 3-21G, 6-31G, 6-311G, 6-31G (d,p), 6-311G (d,p), 6-311G (2d,p) and 6-31G (2d,p). To demonstrate the quality of the calculations the calculated chemical shifts, δ, were compared with the corresponding experimental values for the compounds in study. The results, especially with 6-311G (2d, p) are in agreement with experimental values. Also the calculated chemical shifts on gas phase have more agreement than solution phase.
 
 
کلیدواژه‌ها
GIAO؛ HF؛ AM1؛ and 29Si Chemical shift
آمار
تعداد مشاهده مقاله: 4,899
تعداد دریافت فایل اصل مقاله: 2,740


سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب