丁二烯铁-三羰基-水配合物的微波光谱和分子结构计算

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-03-22 DOI:10.1016/j.cplett.2025.142046

Rhett P. Hill, Andrew J. Dull, Myla G. Gonzalez, Lily I. Jensen, Adam M. Daly, Stephen G. Kukolich

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引用次数: 0

摘要

用脉冲束傅立叶变换微波光谱仪测量了介于水和有机金属配合物之间的二聚体的气相微波光谱。在6 ~ 14 GHz范围内，测量了丁二烯三羰基铁与水弱结合配合物的32个旋转跃迁，并拟合出A = 973.9279(9) MHz, B = 606.1943 (4) MHz, C = 605.2675 (4) MHz的旋转常数。结构A采用B3LYP/aug-cc-pVTZ经验色散= GD3计算得出v = 0的旋转常数与实测值非常吻合。似乎有3个氢键稳定二聚体。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Microwave spectrum and molecular structure calculations for a butadiene iron tricarbonyl–water complex

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Microwave spectrum and molecular structure calculations for a butadiene iron tricarbonyl–water complex

The gas phase microwave spectra for a dimer between water and an organometallic complex were measured using a pulsed-beam Fourier transform microwave spectrometer. 32 rotational transitions for the weakly bound complex of butadiene iron tricarbonyl and water were measured in the region of 6–14 GHz and fit to determine rotational constants of A = 973.9279(9) MHz, B = 606.1943 (4) MHz, C = 605.2675 (4) MHz. Structure A, calculated using B3LYP/aug-cc-pVTZ Empirical Dispersion = GD3, provides v = 0 rotational constants in excellent agreement with measured values. There appear to be 3 hydrogen bonds stabilizing the dimer.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.