The molecular structure of thiazole, determined by the combined analysis of gas-phase electron diffraction (GED) data and rotational constants and by ab initio calculations
The molecular structure of thiazole, determined by the combined analysis of gas-phase electron diffraction (GED) data and rotational constants and by ab initio calculations
复制标题
通过气相电子衍射 (GED) 数据和旋转常数的联合分析以及从头算计算确定噻唑的分子结构
DOI：
10.1039/a809867k
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发表时间：
1999
影响因子：
3.3
通讯作者：
D. Rankin
中科院分区：
文献类型：
--
作者：
S. F. Bone;B. A. Smart;H. Gierens;C. Morrison;P. T. Brain;D. Rankin
通过气相电子衍射（GED）、微波（MW）光谱和abinitio分子轨道计算的联合分析，确定了噻唑的分子结构。利用SARACEN方法的组合方法得到了一个非常精确的结构，其中所有独立的几何参数都得到了很好的定义，所引用的不确定度反映了测量的真实精度。联合研究噻唑得到的基态平均（≡rα°或rz）结构参数为；r (S (1) - C(2)) = 172.37(11日)下午,r (S (1) - C(5)) = 171.38(13日)下午,r (C (2) - N(3)) = 131.0(2)点,r (C (4) - C(5)) = 136.90(19日)下午点,r (N (3) - C(4)) = 137.2(2)点,r (C (2) - h(6)) = 109.8(4)点,r (C (4) - h(7)) = 109.9(4)点,r (C (5) - h(8)) = 109.7(4)点,C (2) - S (1) - C(5) = 89.41(4)°,年代(1)- C (2) - N(3) = 115.16(6)°,年代(1)- C (5) - C(4) = 109.52(8)°C (2) - N (3) - C(4) = 109.97(9)°N (3) - C (4) - C(5) = 115.95(11)°S (1) - C (2) - h(6) = 120.7(2)°C (5) - C (4) - h(7) = 125.0(4)°,年代(1)- C (5) - h(8) = 121.7(2)°。
The molecular structure of thiazole has been determined by the joint analysis of data obtained from gas-phase electron diffraction (GED), microwave (MW) spectroscopy and abinitio molecular orbital calculations. The combined approach, making use of the SARACEN method, has led to a very precise structure in which all independent geometric parameters are well defined, and the quoted uncertainties reflect the true accuracy of the measurements. The ground-state average (≡rα° or rz) structural parameters obtained in the combined study of thiazole were; r[S(1)–C(2)]=172.37(11) pm, r[S(1)–C(5)]=171.38(13) pm, r[C(2)–N(3)]=131.0(2) pm, r[C(4)–C(5)] pm=136.90(19) pm, r[N(3)–C(4)]=137.2(2) pm, r[C(2)–H(6)]=109.8(4) pm, r[C(4)–H(7)]=109.9(4) pm, r[C(5)–H(8)]=109.7(4) pm, C(2)–S(1)–C(5)=89.41(4)°, S(1)–C(2)–N(3)=115.16(6)°, S(1)–C(5)–C(4)=109.52(8)°, C(2)–N(3)–C(4)=109.97(9)°, N(3)–C(4)–C(5)=115.95(11)°, S(1)–C(2)–H(6)=120.7(2)°, C(5)–C(4)–H(7)=125.0(4)°, S(1)–C(5)–H(8)=121.7(2)°.