Extinction coefficients of C=C and C=C bands in ethyne and ethene molecules interacting with Cu+ and Ag+ in zeolites - IR studies and quantumchemical DFT calculations

被引：5

作者：

Kozyra, Pawel ^{[1
]}

Gora-Marek, Kinga ^{[1
]}

Datka, Jerzy ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 136卷

关键词：

Copper ions; Silver ions; ZSM-5; IR extinction coefficient; DFT calculations; QUANTUM-CHEMICAL CALCULATIONS; EXCHANGED ZSM-5 ZEOLITES; HIGHLY-ACTIVE CATALYSTS; Y-TYPE ZEOLITES; NITROGEN MONOXIDE; ORGANIC-MOLECULES; BASIS-SETS; DECOMPOSITION; ACTIVATION; SITES;

D O I：

10.1016/j.saa.2014.09.027

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The values of extinction coefficients of C=C and C=C IR bands of ethyne and ethene interacting with Cu+ and Ag+ in zeolites were determined in quantitative IR experiments and also by quantumchemical DFT calculations with QM/MM method. Both experimental and calculated values were in very good agreement validating the reliability of calculations. The values of extinction coefficients of ethyne and ethene interacting with bare cations and cations embedded in zeolite-like clusters were calculated. The interaction of organic molecules with Cu+ and Ag+ in zeolites ZSM-5 and especially charge transfers between molecule, cation and zeolite framework was also discussed in relation to the values of extinction coefficients. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：1988 / 1992

页数：5

共 11 条

[1] The activation of C=C bond in alkenes by Cu+ ions in zeolites IR, TPD-IR studies and DFT calculations
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