Correction to “Conformation and Bonding of Lanthanide(III) Trihalides LnX3 (Ln = La–Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study”

IF 4.3 2区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
Barbara M. T. C. Peluzo, Renaldo T. Moura, Jr., Elfi Kraka
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引用次数: 0

Abstract

The authors thank Robert Jordan for bringing to our attention that some columns in the original Tables 2 and 3 were switched. The correct Tables 2 and 3 on pages 22449 and 22450 are the following: Bond distance r is given in Å; ka(r) is the local force constant associated with r, given in mdyn/Å; H(rb) is the energy density, evaluated at each Ln–Cl bond critical point, given in Ha/Å3; Δ(2) is the 2nd order stabilization energy accounting for charge transfers from fluorine lone pairs into the vacant lanthanide orbitals, given in kcal/mol; α is the α(Cl–Ln–Cl) angle, given in degrees; ka(α) is the local force constant associated with α, given in mdyn/Å. β is the β(Cl–Ln–Cl–Cl) angle, given in degrees; ka(β) is the local force constant associated with β, given in mdyn/Å LC: PBE0/MWB(46-60)(La–Lu)/def2-QZVPP(Cl). SC: PBE0/MWB28(La–Lu)/def2-QZVPP(Cl). NESC-2c: GPBE0/NESC/(23s16p12d6f)/[18s12p9d3f](La–Lu)/TZVPPall-2c(Cl). The following results obtained under SC formalism have been averaged: PrCl3, NdCl3, TbCl3, and DyCl3. Individual values are provided as Supporting Information. Bond distance r is given in Å; ka(r) is the local force constant associated with r, given in mdyn/Å; H(rb) is the energy density, evaluated at each Ln–Cl bond critical point, given in Ha/Å3; Δ(2) is the 2nd order stabilization energy accounting for charge transfers from fluorine lone pairs into the vacant lanthanide orbitals, given in kcal/mol; α is the α(Br–Ln–Br) angle, given in degrees; ka(α) is the local force constant associated with α, given in mdyn/Å. β is the β(Br–Ln–Br–Br) angle, given in degrees; ka(β) is the local force constant associated with β, given in mdyn/Å LC: PBE0/MWB(46-60)(La–Lu)/def2-QZVPP(Br). SC: PBE0/MWB28(La–Lu)/def2-QZVPP(Br). NESC-2c: GPBE0/NESC/(23s16p12d6f)/[18s12p9d3f](La–Lu)/TZVPPall-2c(Br). The following results obtained under SC formalism have been averaged: PrBr3, PmBr3, and DyBr3. Individual values are provided as Supporting Information. This article has not yet been cited by other publications.
对“镧系(III)三卤化物LnX3 (Ln = La-Lu;X = F, Cl, Br):一个相对论性局部振动模态研究
作者感谢Robert Jordan让我们注意到原来的表2和表3中的一些列被调换了。正确的22449和22450页表2和表3如下:键距r在Å中给出;Ka (r)是与r相关的局部力常数,用mdyn/Å给出;H(rb)为能量密度,在每个Ln-Cl键临界点处计算,见Ha/Å3;Δ(2)是代表电荷从氟孤电子对转移到空位镧系轨道的二阶稳定能,单位为kcal/mol;α为α(Cl-Ln-Cl)角,以度表示;Ka (α)是与α相关的局部力常数,用mdyn/Å给出。β为β(Cl-Ln-Cl-Cl)角,以度表示;ka(β)是与β相关的局部力常数,给出于mdyn/Å LC: PBE0/MWB(46-60)(La-Lu)/def2-QZVPP(Cl)。SC: PBE0 / MWB28 (La-Lu) / def2-QZVPP (Cl)。NESC-2c: GPBE0 / NESC / (23 s16p12d6f) / (18 s12p9d3f) (La-Lu) / TZVPPall-2c (Cl)。在SC形式下得到的结果如下:PrCl3, NdCl3, TbCl3和DyCl3。个别值作为支持信息提供。键距r在Å中给出;Ka (r)是与r相关的局部力常数,用mdyn/Å给出;H(rb)为能量密度,在每个Ln-Cl键临界点处计算,见Ha/Å3;Δ(2)是代表电荷从氟孤电子对转移到空位镧系轨道的二阶稳定能,单位为kcal/mol;α为α(Br-Ln-Br)角,以度表示;Ka (α)是与α相关的局部力常数,用mdyn/Å给出。β为β(Br-Ln-Br-Br)角,单位为度;ka(β)是与β相关的局部力常数,给出于mdyn/Å LC: PBE0/MWB(46-60)(La-Lu)/def2-QZVPP(Br)。SC: PBE0 / MWB28 (La-Lu) / def2-QZVPP (Br)。NESC-2c: GPBE0 / NESC / (23 s16p12d6f) / (18 s12p9d3f) (La-Lu) / TZVPPall-2c (Br)。SC形式下得到的结果如下:PrBr3, PmBr3, DyBr3。个别值作为支持信息提供。这篇文章尚未被其他出版物引用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Inorganic Chemistry
Inorganic Chemistry 化学-无机化学与核化学
CiteScore
7.60
自引率
13.00%
发文量
1960
审稿时长
1.9 months
期刊介绍: Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.
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