Relationship between force constants and bond lengths for CX (X = C, Si, Ge, N, P, As, O, S, Se, F, Cl and Br) single and multiple bonds: formulation of badger's rule for universal use
Relationship between force constants and bond lengths for CX (X = C, Si, Ge, N, P, As, O, S, Se, F, Cl and Br) single and multiple bonds: formulation of badger's rule for universal use
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DOI：
10.1016/j.saa.2004.02.015
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发表时间：
2004-11-01
影响因子：
4.4
通讯作者：
Ohno, K
中科院分区：
文献类型：
--
作者：
Kurita, E;Matsuura, H;Ohno, K
在密度泛函理论B3 LYP/6-311++G（3df，2 pd）水平上计算了一系列14-17族元素的简单化合物的几何构型和简谐振动波数.计算出的波数与观察到的谐波数一致，对于不同基团的化合物具有基本相同的精度。计算了CX（X = C，Si，Ge，N，P，As，O，S，Se，F，Cl和Br）的单键和多键的伸缩力常数。当同一周期的元素X在元素周期表中从左向右移动时，CX伸缩力常数随键长的减小而增大。随着元素X周期的增加，CX键的个别固有特性逐渐丧失。对Badger规则的统一解释使我们能够用一个通用的公式f = 2.8R（-3）来描述力常数f（10（2）Nm（-1））和约化键长R（10（-10）m）。(C)2004 Elsevier B. V.保留所有权利。
Geometries and harmonic vibrational wave numbers were calculated on a series of simple compounds that contain the atoms of elements in the groups 14-17 by density functional theory at the B3LYP/6-311++G(3df,2pd) level. The calculated wave numbers agree well with the observed harmonic wave numbers with substantially the same accuracy for the compounds of the different groups. The stretching force constants of the CX (X = C, Si, Ge, N, P, As, O, S, Se, F, Cl and Br) single and multiple bonds were obtained. The CX stretching force constants increase with a decrease of the bond lengths as the element X in the same period goes from left to right in the periodic table. The individual intrinsic properties of the CX bonds are lost gradually with increasing the period of the element X. The unified interpretation of Badger's rule has enabled the formulation of a common equation for universal use f = 2.8R(-3) to relate the force constants f(10(2) Nm(-1)) and the reduced bond lengths R (10(-10) m). (C) 2004 Elsevier B.V. All rights reserved.