Temperature-induced release of crystal water in the Co, Mo and Pt complexes of N,N-diacetatedithiocarbamate. FTIR spectroscopy and quantum chemical study
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- 作者：Danijela Vojtaa ; dvojta@irb.hr" class="auth_mail" title="E-mail the corresponding author ; Aleksandar Vi&scaron ; njevacb ; Zorica Lekac ; Milica Kosovi膰c ; Mario Vazdara ; mario.vazdar@irb.hr" class="auth_mail" title="E-mail the corresponding author
- 关键词：Dithiocarbamates ; Crystal water ; Hydrogen bonds ; IR spectroscopy ; Quantum chemical calculations
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 January 2016
- 年：2016
- 卷：1103
- 期：Complete
- 页码：245-253
- 全文大小：1801 K
文摘
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M06-2X calculations are used for prediction of IR spectra of metal dithiocarbamates.
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Temperature-dependent IR spectra of dithiocarbamato-based complexes are presented.
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Temperature dependence of HB network within polycrystalline samples is exhibited.
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Different behavior of hydrogen-bonded and free water is observed.