Bir spirol(1,3-disian-2,1'-inden)-2'(3'H)-ning ba’zi geometrik va energetik parametrlarini eksperimental o’rganish

2-Jadval
Bir spirol(1,3-disian-2,1'-inden)-2'(3'H)-ning Avagadro dasturi yordamida olingan real bog’ uzunliklari A⁰

T/r	Bog’lar	Chemical	MMFF94	MMFF94S	UFF
1.	C1-C2	1.39662	1.39658	1.39657	1.40279
2.	С2 – С3	1.40168	1.40166	1.40166	1.40495
3.	С3 – С4	1.39525	1.39527	1.39528	1.40171
4.	С1– С5	1.39209	1.39209	1.39209	1.40115
5.	C5 – С6	1.40582	1.4058	1.4058	1.38624
6.	C6 – C4	1.38719	1.38719	1.38719	1.3965
7.	С5– C7	1.51761	1.51757	1.51756	1.49667
8.	C6 – C8	1.49772	1.49776	1.49777	1.48342
9.	С8 – C9	1.52248	1.52254	1.52256	1.49515
10.	С8 – H1	1.09279	1.09279	1.09279	1.11052
11	C8 - H2	1.09277	1.09277	1.09277	1.11052
12	C7 - C9	1.55515	1.55509	1.55508	1.50472
13	C7 - S2	1.83116	1.83114	1.83114	1.85808
14	S1 - C7	1.83602	1.8361	1.83613	1.86084
15	O - C9	1.22963	1.22963	1.22962	1.22116
16	C1-H3	1.0861	1.08609	1.08608	1.07931
17	C2 - H4	1.08767	1.08767	1.08767	1.08228
18	C3 -H5	1.08767	1.08767	1.08767	1.08225
19	C4 - H6	1.08612	1.08611	1.08611	1 08241
20	S1 -C10	1.81077	1.81072	1.8107	1.82401
21	C10 - C12	1.52564	1.52568	1.52569	1.53272
22	C10 - H7	1.09542	1.09541	1.09541	1.10996
23	C10 - H8	1.09551	1.09549	1.09548	1.10712
24	S2 - C11	1.81151	1.81149	1.81149	1.8238
25	C11 - C12	1.5258	1.52582	1.52582	1.53184
26	C11 - H9	1.09531	1.0953	1.0953	1.10996
27	C11 - H10	1.09456	1.0946	1.09461	1.10916
28	C12 - H11	1.09796	1.09795	1.09794	1.11132
29	C12 - H12	1.09805	1.09806	1.09806	1.11137

Bir spirol(1,3-disian-2,1'-inden)-2'(3'H) ideal va real bog’ uzunliklari nazariy MM usuli bilan o’rganilganda empirik usulning 4 ta metodida sezilarli farqlar kuzatilmadi.

Tajriba qism
Bir spirol(1,3-disian-2,1'-inden)-2'(3'H)-ning ba’zi geometrik va energetik parametrlari empirik hisoblash usullari bilan o’rganildi. Hisoblash jarayoni Avagadro dasturining Chemical, MMFF94, MMFF94s va UFF kabi molekulyar mexanika usullarida bajarilgan.
Xulosa
Hosil bo’lish issiqlik energiyalari hisoblanganda eng minimal qiymat Chemical usulida kuzatildi. Bog’lar orasidagi masofalarda esa 4 ta usulda optimizatsiya qilinganda deyarli katta farqlar kuzatilmadi. Bog’lar uzunligi ideal bog’lar uzunligidan katta farq qilmasligi usulning aniqligi yuqoriligidan dalolat beradi.
Foydalanilgan adabiyotlar ro’yxati

1. 
   A. R. Leach, Molecular Modelling: Principles and Applications, 2001. Chapter one.
   
2. 
   www.wikipediya.ru