Effects of different GIAO and CSGT models and basis sets on 2-aryl-1,3,4-oxadiazole derivatives

被引:39
作者
Avci, Davut [1 ]
Atalay, Yusuf [1 ]
机构
[1] Sakarya Univ, Fac Arts & Sci, Dept Phys, TR-54100 Sakarya, Turkey
关键词
DFT; HF; GIAO; CSGT; H-1; C-13; NMR; TMS; 2-aryl-1,3,4-oxadiazoles; Structure-correlation analysis; MOLECULAR-ORBITAL METHODS; NMR CHEMICAL-SHIFTS; 1,3,4-OXADIAZOLES; CONFIGURATION; CONFORMATION; SHIELDINGS; MECHANICS; ACID; DFT;
D O I
10.1007/s11224-008-9400-1
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The direct molecular structure implementations of the gage-including atomic orbital (GIAO), individual gages for atoms in molecules (IGAIM) and continuous set of gage transformations (CSGT) methods for calculating nuclear magnetic shielding tensors at both the Hartree-Fock (HF) and density functional (B3LYP) levels of theory with 6-31G(d), 6-311G(d), 6-31++G(d,p), 6-311++G(d,p), and 6-311++G(df,pd) basis sets are presented. Dependence on the H-1 and C-13 NMR chemical shifts on the choice of method and basis set have been investigated. Also, these chemical shifts of 2-aryl-1,3,4-oxadiazoles 5a-g have been performed related to dihedral angles (C4-C3-C2-O) of two conformers. The optimized molecular geometries and H-1 and C-13 chemical shift values of 2-aryl-1,3,4-oxadiazoles 5a-g in the ground state have been obtained. The linear correlation coefficients of C-13 NMR chemical shifts for these molecules were given. The new nuclear magnetic shielding tensors of tetramethylsilane (TMS) were calculated. The data of 2-aryl-1,3,4-oxadiazole derivatives display significant molecular structure and NMR analysis. Also, these provide the basis for future design of efficient materials having the 1,3,4-oxadiazole core.
引用
收藏
页码:185 / 201
页数:17
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