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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >How Acidic Are the Selenocarboxylic Acids RCSeOH and RCOSeH (R = H, F, Cl, NH_2, CH)3)?
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How Acidic Are the Selenocarboxylic Acids RCSeOH and RCOSeH (R = H, F, Cl, NH_2, CH)3)?

机译:硒代羧酸RCSeOH和RCOSeH(R = H,F,Cl,NH_2,CH)3的酸性如何?

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摘要

The structures, gas-phase acidities and vibrational spectra of selenoformic O-acid, selenoformic Se-acid and several of their derivatives RCSeOH and RCOSeH (R = H, F, Cl, NH_2, CH_3) were investigated by DFT calculations. Geometry optimizations and frequency computations were performed at the Becke3LYP level of theory with the 6-311+G(d,p) basis set. For all 10 acids studied, the syn conformers are predicted to have the lowest energy. The syn-anti enthalpy difference varies between 0.3 and 9.9 kcal mol~(-1), the syn selenol acids being substantially more stable than their syn selenoxo counterparts. The substitution of oxygen by selenium in the selenocarboxylic acids studied leads to increased acidity. The selenol acids are weaker acids than the selenoxo derivatives.
机译:通过DFT计算研究了硒型O-酸,硒型Se-酸及其衍生物RCSeOH和RCOSeH(R = H,F,Cl,NH_2,CH_3)的结构,气相酸性和振动光谱。在Becke3LYP的理论水平上使用6-311 + G(d,p)基础集进行了几何优化和频率计算。对于所有研究的10种酸,预测的顺式构象异构体具有最低的能量。顺-反焓差在0.3至9.9kcal mol·(-1)之间变化,顺式硒醇酸比其顺式硒醇对应物稳定得多。在所研究的硒代羧酸中硒取代氧会导致酸性增加。硒醇酸是比硒醇衍生物更弱的酸。

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