Weak hydrogen bonding in complexes of selenophene and water: a matrix isolation ftir and computational study

Newby, Josh

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https://hdl.handle.net/2142/107620 Copy

Description

Title

Weak hydrogen bonding in complexes of selenophene and water: a matrix isolation ftir and computational study

Author(s)

Newby, Josh

Contributor(s)

Sivells, Tiara

Issue Date

2020-06-23

Keyword(s)

Mini-symposium: Spectroscopy with Undergraduates

Abstract

Weakly-bound complexes containing aromatic species have been the subject of study for many years. Here, a study of the weakly-bound complexes of selenophene (\ce{C4H4Se}) with water will be presented. In this study, matrix isolation FTIR and computational methods were used to examine stable 1:1 complexes of selenophene : water (Sp:\ce{H2O}). Multiple density functional theories along with MP2 calculations were used to find a total of seven stable geometries which could be sorted into four categories defined by the intermolecular forces observed in the complex. The interactions include \ce{O-H\bond{...}Se}, \ce{O-H\bond{...}$\pi$}, and \ce{C-H\bond{...}O}. The Sp:\ce{H2O} geometries were found to be within 16 kJ/mol of each other across all computational methods. All calculated structures were similar to those found for complexes of furan : water and thiophene: water. Matrix isolation FTIR experiments identified several peaks that were not associated with isolated water or selenophene, implying the bands are due to weakly-bound complexes of the two monomers. In addition to normal water, \ce{D2O} and HDO complexes with selenophene were also observed. Possible interpretations of the experimental and computational results will be presented.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

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http://hdl.handle.net/2142/107620

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