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Bond Softening Indices Studied by the Fragility Spectra for Proton Migration in Formamide and Related Structures.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-01-03 , DOI: 10.1021/acs.jpca.9b09426 Piotr Ordon 1 , Jarosław Zaklika 2 , Mateusz Jędrzejewski 2 , Ludwik Komorowski 2
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-01-03 , DOI: 10.1021/acs.jpca.9b09426 Piotr Ordon 1 , Jarosław Zaklika 2 , Mateusz Jędrzejewski 2 , Ludwik Komorowski 2
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Computational scheme to obtain bond softening index λ, defined within the conceptual DFT, has been obtained with the use of the reaction fragility (RF) concept. Numerical results were obtained with the RF spectra for the proton transfer reaction in formamide molecule (H2NCHO) and the water assisted proton migration in H2NCHO·H2O complex. Double proton transfer reaction in the formamide dimer, (H2NCHO)2, and its analogues, (H2NCHS)2 and (H2NCHO)·(H2NCHS), have also been studied. The atomic and bond RF spectra clearly describe the density reorganization in the backbone of each molecule, resulting from proton displacement in the systems. The obtained softening indices have been calculated for hydrogen atoms in the reactant state (RS) and product state (PS) configuration. These indices provide fine characteristics for the local sensitivity of the reacting system to a disturbance of the position of a chosen atom.
中文翻译：
由脆性谱研究的键软化指数，用于质子在甲酰胺和相关结构中的迁移。
通过使用反应脆性（RF）概念，已经获得了在概念DFT中定义的用于获得键软化指数λ的计算方案。利用RF光谱获得了甲酰胺分子（H2NCHO）中质子转移反应和水辅助质子在H2NCHO·H2O络合物中迁移的数值结果。还研究了甲酰胺二聚体（H2NCHO）2及其类似物（H2NCHS）2和（H2NCHO）·（H2NCHS）中的双质子转移反应。原子和键的RF光谱清楚地描述了每个分子主链中的密度重组，这是由系统中的质子位移引起的。已经针对反应物状态（RS）和产物状态（PS）构型的氢原子计算了获得的软化指数。
更新日期：2020-01-04
中文翻译：
由脆性谱研究的键软化指数，用于质子在甲酰胺和相关结构中的迁移。
通过使用反应脆性（RF）概念，已经获得了在概念DFT中定义的用于获得键软化指数λ的计算方案。利用RF光谱获得了甲酰胺分子（H2NCHO）中质子转移反应和水辅助质子在H2NCHO·H2O络合物中迁移的数值结果。还研究了甲酰胺二聚体（H2NCHO）2及其类似物（H2NCHS）2和（H2NCHO）·（H2NCHS）中的双质子转移反应。原子和键的RF光谱清楚地描述了每个分子主链中的密度重组，这是由系统中的质子位移引起的。已经针对反应物状态（RS）和产物状态（PS）构型的氢原子计算了获得的软化指数。
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