Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine

Monika Hartl; Luke Daemen; Hans Hartl; Irene Brüdgam; Jürgen Eckert

doi:10.1016/j.chemphys.2013.10.016

Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine

Monika Hartl, Luke Daemen, Hans Hartl, Irene Brüdgam, Jürgen Eckert

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The aim of this work was to describe the vibrations connected with the short hydrogen bonds of differing geometries in 2,4-dinitrobenzoic acid and in 2,4-dinitrobenzoic acid complexed in two ratios with pyridine. All three compounds contain short hydrogen bonds either between two acid molecules (OH-O bond) or between acid and pyridine (NH-O bonds) or both. We selectively deuterated the proton of the 2,4-dinitrobenzoic acid molecule involved in the proton transfer to aid in the assignment of the H-bond protonic modes. The compounds have been characterized with single crystal X-ray diffraction, CHN elemental analysis, FT-IR and IINS spectroscopy. We show that our combination of analytical methods with DFT calculations represents a fruitful approach to observe the relationship between the geometries of hydrogen bonds and their dynamics.

Original language	English
Pages (from-to)	87-94
Number of pages	8
Journal	Chemical Physics
Volume	427
DOIs	https://doi.org/10.1016/j.chemphys.2013.10.016
State	Published - Dec 12 2013
Externally published	Yes

Funding

This work has benefitted from the use of the Manuel Lujan, Jr. Neutron Scattering Center at Los Alamos National Laboratory, which is funded by the Department of Energys Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract DE-AC52–06NA25396.

Funders	Funder number
Department of Energys Office of Basic Energy Sciences
Los Alamos National Laboratory

Keywords

DFT
FT-IR
IINS
Short hydrogen bonds
Single crystal XRD

Access to Document

10.1016/j.chemphys.2013.10.016

Cite this

@article{ce4d618ba0c14f7cabfdd45d5f9842dc,

title = "Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine",

abstract = "The aim of this work was to describe the vibrations connected with the short hydrogen bonds of differing geometries in 2,4-dinitrobenzoic acid and in 2,4-dinitrobenzoic acid complexed in two ratios with pyridine. All three compounds contain short hydrogen bonds either between two acid molecules (OH-O bond) or between acid and pyridine (NH-O bonds) or both. We selectively deuterated the proton of the 2,4-dinitrobenzoic acid molecule involved in the proton transfer to aid in the assignment of the H-bond protonic modes. The compounds have been characterized with single crystal X-ray diffraction, CHN elemental analysis, FT-IR and IINS spectroscopy. We show that our combination of analytical methods with DFT calculations represents a fruitful approach to observe the relationship between the geometries of hydrogen bonds and their dynamics.",

keywords = "DFT, FT-IR, IINS, Short hydrogen bonds, Single crystal XRD",

author = "Monika Hartl and Luke Daemen and Hans Hartl and Irene Br{\"u}dgam and J{\"u}rgen Eckert",

year = "2013",

month = dec,

day = "12",

doi = "10.1016/j.chemphys.2013.10.016",

language = "English",

volume = "427",

pages = "87--94",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

}

TY - JOUR

T1 - Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine

AU - Hartl, Monika

AU - Daemen, Luke

AU - Hartl, Hans

AU - Brüdgam, Irene

AU - Eckert, Jürgen

PY - 2013/12/12

Y1 - 2013/12/12

N2 - The aim of this work was to describe the vibrations connected with the short hydrogen bonds of differing geometries in 2,4-dinitrobenzoic acid and in 2,4-dinitrobenzoic acid complexed in two ratios with pyridine. All three compounds contain short hydrogen bonds either between two acid molecules (OH-O bond) or between acid and pyridine (NH-O bonds) or both. We selectively deuterated the proton of the 2,4-dinitrobenzoic acid molecule involved in the proton transfer to aid in the assignment of the H-bond protonic modes. The compounds have been characterized with single crystal X-ray diffraction, CHN elemental analysis, FT-IR and IINS spectroscopy. We show that our combination of analytical methods with DFT calculations represents a fruitful approach to observe the relationship between the geometries of hydrogen bonds and their dynamics.

AB - The aim of this work was to describe the vibrations connected with the short hydrogen bonds of differing geometries in 2,4-dinitrobenzoic acid and in 2,4-dinitrobenzoic acid complexed in two ratios with pyridine. All three compounds contain short hydrogen bonds either between two acid molecules (OH-O bond) or between acid and pyridine (NH-O bonds) or both. We selectively deuterated the proton of the 2,4-dinitrobenzoic acid molecule involved in the proton transfer to aid in the assignment of the H-bond protonic modes. The compounds have been characterized with single crystal X-ray diffraction, CHN elemental analysis, FT-IR and IINS spectroscopy. We show that our combination of analytical methods with DFT calculations represents a fruitful approach to observe the relationship between the geometries of hydrogen bonds and their dynamics.

KW - DFT

KW - FT-IR

KW - IINS

KW - Short hydrogen bonds

KW - Single crystal XRD

UR - http://www.scopus.com/inward/record.url?scp=84890117910&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2013.10.016

DO - 10.1016/j.chemphys.2013.10.016

M3 - Article

AN - SCOPUS:84890117910

SN - 0301-0104

VL - 427

SP - 87

EP - 94

JO - Chemical Physics

JF - Chemical Physics

ER -

Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this