Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain.
Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain.
Molecules. 2017 Nov 17;22(11):2003. doi: 10.3390/molecules22112003.
In this paper, we report the anisochrony of the fluorine atoms of a CHF₂ group when linked to a pyrazole ring. The pyrazole is part of (4,7)-7,8,8-trimethyl-4,5,6,7-tetrahydro-4,7-methano-2-indazole also known as (4,7)-campho[2,3-]pyrazole, which has two stereogenic centers. Gauge-Independent Atomic Orbital (GIAO)/Becke, 3-parameter, Lee-Yang-Parr (B3LYP)/6-311++G(d,f) calculated F chemical shifts of the minimum energy conformations satisfactorily agree with the experimental data. The energy differences between minima need to consider solvent effects (continuum model) to be satisfactorily reproduced.
在本文中，我们报告了与吡唑环相连的 CHF₂ 基团中氟原子的各向异性。吡唑是（4,7）-7,8,8-三甲基-4,5,6,7-四氢-4,7-甲撑-2-吲唑的一部分，也称为（4,7）-莰[2,3]-吡唑，它有两个手性中心。无规坐标原子轨道（GIAO）/Becke，3 参数，Lee-Yang-Parr（B3LYP）/6-311++G（d，f）计算的最低能量构象的 F 化学位移与实验数据吻合较好。需要考虑溶剂效应（连续模型）才能很好地重现最低能量之间的能量差异。
