Modeling and analysis of hydrogen atoms

TY - CHAP

T1 - Modeling and analysis of hydrogen atoms

AU - Madsen, Anders Østergaard

PY - 2012

Y1 - 2012

N2 - Hydrogen atoms are elusive seen from the point of view of the X-ray crystallographer. But they are also extremely important, being involved in a wealth of intermolecular interactions and thereby defining the way molecules interact. Most experimental charge density studies are performed on compounds containing hydrogen, yet a commonly accepted strategy to deal with these elusive but so important atoms is only just about to surface. We review the efforts to determine a strategy for the modeling of hydrogen atoms, as well as a number of recent studies where the modeling of hydrogen atoms has had a major impact on the chemical conclusions drawn from analysis of the experimental charge densities.

AB - Hydrogen atoms are elusive seen from the point of view of the X-ray crystallographer. But they are also extremely important, being involved in a wealth of intermolecular interactions and thereby defining the way molecules interact. Most experimental charge density studies are performed on compounds containing hydrogen, yet a commonly accepted strategy to deal with these elusive but so important atoms is only just about to surface. We review the efforts to determine a strategy for the modeling of hydrogen atoms, as well as a number of recent studies where the modeling of hydrogen atoms has had a major impact on the chemical conclusions drawn from analysis of the experimental charge densities.

KW - Charge density analysis

KW - Debye–Waller factors

KW - Hydrogen atoms

U2 - 10.1007/430_2011_70

DO - 10.1007/430_2011_70

M3 - Book chapter

SN - 978-3-642-30801-7

T3 - Structure and Bonding

SP - 21

EP - 52

BT - Electron density and chemical bonding I

A2 - Stalke, Dietmar

PB - Springer

ER -