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Theoretical studies on the infrared spectrum of the tetrahedral molecules R2MH2 (R = D(H), CH3, OH; M = Ti, Zr, Hf)

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Abstract

Using Stuttgart/Dresden effective core potentials MWB28, MWB60, and GTO valence basis sets (8s7p6d)/[6s5p3d], (8s7p6d)/[6s5p3d] for Zr and Hf atoms and 6-311++G(3df,3pd) basis set for C, H, O, and Ti atoms, tight convergence criteria geometry optimizations and harmonic frequency calculations are performed at B3LYP and B3LYP/IEF-PCM levels of theory so as to model the gas phase and argon matrix infrared spectra of the tetrahedral molecules R2MH2 (R = D(H), CH3, OH; M = Ti, Zr, Hf). Influence of the transition metal and/or substituent group on the symmetric and asymmetric stretching frequencies of the MH2 fragment of the R2MH2 molecules is investigated at both the levels of theory. The modelling of the argon matrix effect improves the agreement between the calculated frequencies and the experimental ones. The calculated argon matrix to gas phase frequency shifts is compared reasonably to the experimental argon to neon matrix shifts.

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Acknowledgment

This work was supported by Natural Science Research Foundation of the Education Department of Henan Province of China (Grant No. 2007150047).

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  1. School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhongyuan Road 41#, Zhengzhou, 450007, China

    Guoqun Liu & Yaomin Zhao

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  1. Guoqun Liu
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  2. Yaomin Zhao
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Correspondence to Guoqun Liu.

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Liu, G., Zhao, Y. Theoretical studies on the infrared spectrum of the tetrahedral molecules R2MH2 (R = D(H), CH3, OH; M = Ti, Zr, Hf). Struct Chem 19, 247–256 (2008). https://doi.org/10.1007/s11224-007-9279-2

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  • DOI: https://doi.org/10.1007/s11224-007-9279-2

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