Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices
Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices
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分子连通性、分子负熵和 TAU 指数的比较 QSPR 研究
DOI：
10.1007/s00894-003-0135-z
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发表时间：
2003
影响因子：
2.2
通讯作者：
A. Saha
中科院分区：
文献类型：
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作者：
K. Roy;A. Saha
摘要：不同功能无环化合物的分子热化学性质（形成热和原子化热）与 TAU 指数相关，并将这种关系与分子负熵和一阶价分子连接指数的关系进行比较，以揭示 TAU 方案的诊断特征，并探索该方案在描述物理化学参数方面的相对适用性。对于这两个性质，我们发现 TAU 关系可以令人满意地解释热化学参数的变化，并且这些关系与涉及分子负熵和分子连通性的关系相当。此外，从 TAU 参数的关系中可以发现功能性、支化性、形状和尺寸因素对热化学性质的具体贡献。
图 不同的拓扑化学（TAU）指数
AbstractMolecular thermochemical properties (heats of formation and atomization) of diverse functional acyclic compounds have been correlated with TAU indices and the relations have been compared to those involving molecular negentropy and first order valence molecular connectivity indices to unravel the diagnostic feature of the TAU scheme and to explore the relative suitability of the scheme in describing physicochemical parameters. For both the properties it was found that TAU relations could satisfactorily explain the variances of the thermochemical parameters and the relations were comparable to those involving molecular negentropy and molecular connectivity. Moreover, specific contributions of functionality, branchedness, shape and size factors to the thermochemical properties could be found from the relations involving TAU parameters.
Figure Different topochemical (TAU) indices
Y.Aoki.：Theochem。
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