Pogliani Lionello
Dipartimento di Chimica, Università della Calabria, 87030 Rende (CS), Italy.
J Comput Chem. 2003 Jul 15;24(9):1097-109. doi: 10.1002/jcc.10277.
The complete graph conjecture that encodes the inner-core electrons of atoms with principal quantum number n >or= 2 with complete graphs, and especially with odd complete graphs, is discussed. This conjecture is used to derive new values for the molecular connectivity and pseudoconnectivity basis indices of hydrogen-suppressed chemical pseudographs. For atoms with n = 2 the new values derived with this conjecture are coincident with the old ones. The modeling ability of the new homogeneous basis indices, and of the higher-order terms, is tested and compared with previous modeling studies, which are centered on basis indices that are either based on quantum concepts or partially based on this new conjecture for the inner-core electrons. Two similar algorithms have been proposed with this conjecture, and they parallel the two "quantum" algorithms put forward by molecular connectivity for atoms with n > 2. Nine properties of five classes of compounds have been tested: the molecular polarizabilities of a class of organic compounds, the dipole moment, molar refraction, boiling points, ionization energies, and parachor of a series of halomethanes, the lattice enthalpy of metal halides, the rates of hydrogen abstraction of chlorofluorocarbons, and the pED(50) of phenylalkylamines. The two tested algorithms based on the odd complete graph conjecture give rise to a highly interesting model of the nine properties, and three of them can even be modeled by the same set of basis indices. Interesting is the role of some basis indices all along the model.
讨论了用完全图，特别是奇数完全图对主量子数n≥2的原子内芯电子进行编码的完全图猜想。该猜想用于推导氢抑制化学伪图的分子连接性和伪连接性基指数的新值。对于n = 2的原子，用该猜想推导的新值与旧值一致。测试了新的齐次基指数和高阶项的建模能力，并与以前的建模研究进行了比较，以前的建模研究集中在要么基于量子概念，要么部分基于这种内芯电子新猜想的基指数上。基于该猜想提出了两种类似的算法，它们与分子连接性针对n>2的原子提出的两种“量子”算法并行。测试了五类化合物的九个性质：一类有机化合物的分子极化率、一系列卤代甲烷的偶极矩、摩尔折射度、沸点、电离能和 parachor、金属卤化物的晶格焓、氯氟烃的氢提取速率以及苯基烷基胺的pED(50)。基于奇数完全图猜想测试的两种算法产生了一个关于这九个性质的非常有趣的模型，其中三个性质甚至可以用同一组基指数进行建模。一些基指数在整个模型中的作用很有趣。
