Use of Quantum Theory of Atoms in Molecules in the Search for Appropriate Hydrogen Atom Locations in X-ray Diffraction Based Studies

被引:10
作者
Rybarczyk-Pirek, Agnieszka J. [1 ]
Malecka, Magdalena [1 ]
Palusiak, Marcin [1 ]
机构
[1] Univ Lodz, Dept Theoret & Struct Chem, Fac Chem, Ul Pomorska 163-165, PL-90236 Lodz, Poland
关键词
CHARGE-DENSITY ANALYSIS; CENTER-DOT-F; ELECTRON-DENSITY; INTERMOLECULAR INTERACTIONS; NONCOVALENT INTERACTIONS; BOND COOPERATIVITY; AB-INITIO; N-OXIDE; H-ATOMS; QTAIM;
D O I
10.1021/acs.cgd.6b00943
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A novel approach for the determination of hydrogen positions in studies based on X-ray diffraction is presented. The comparison of proton positions with their corresponding electron density maxima has been performed by means of the Quantum Theory of Atoms in Molecules. The observed differences mainly depend on the type and electronegativity of the atom covalently bonded to the hydrogen, changing in the range of Delta r = 0.004 divided by 0.032 angstrom, while being simultaneously independent from the involvement of atom in the hydrogen bonding. It is postulated that the Delta r correction should be taken into account in electron density based studies. In theoretical single point calculations (sp) based on X-ray diffraction analysis, an elongation of hydrogen covalent bonds with Delta r corrections instead of neutronographic values is proposed. This procedure utilized in this work for the analysis of intramolecular O-H center dot center dot center dot O hydrogen bonding properties leads to good agreement between quantum theoretical results for the optimized structure and X-ray based single point calculations.
引用
收藏
页码:6841 / 6848
页数:8
相关论文
共 66 条
[41]   The nature of NO-bonding in N-oxide group [J].
Lukomska, Marlena ;
Rybarczyk-Pirek, Agnieszka J. ;
Jablonski, Miroslaw ;
Palusiak, Marcin .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (25) :16375-16387
[42]   Modern charge density studies: the entanglement of experiment and theory [J].
Macchi, Piero .
CRYSTALLOGRAPHY REVIEWS, 2013, 19 (02) :58-101
[43]   Modeling of the nuclear parameters for H atoms in X-ray charge-density studies [J].
Madsen, AO ;
Sorensen, HO ;
Flensburg, C ;
Stewart, RF ;
Larsen, S .
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2004, 60 :550-561
[44]   A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description [J].
Madsen, AO ;
Mason, S ;
Larsen, S .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2003, 59 :653-663
[45]   Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ5-benzo[e][1,2] oxaphosphinin-4-one [J].
Malecka, Magdalena ;
Mondal, Swastik ;
van Smaalen, Sander ;
Paulmann, Carsten .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2013, 69 :621-628
[46]   Electron density studies on hydrogen bonding in two chromone derivatives [J].
Malecka, Magdalena ;
Checinska, Lilianna ;
Rybarczyk-Pirek, Agnieszka ;
Morgenroth, Wolfgang ;
Paulmann, Carsten .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2010, 66 :687-695
[47]   Hydrogen bond cooperativity and anticooperativity within the water hexamer [J].
Manuel Guevara-Vela, Jose ;
Romero-Montalvo, Eduardo ;
Mora Gomez, Victor Arturo ;
Chavez-Calvillo, Rodrigo ;
Garcia-Revilla, Marco ;
Francisco, Evelio ;
Martin Pendas, Angel ;
Rocha-Rinza, Tomas .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (29) :19557-19566
[48]   Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach [J].
Manuel Guevara-Vela, Jose ;
Chavez-Calvillo, Rodrigo ;
Garcia-Revilla, Marco ;
Hernandez-Trujillo, Jesus ;
Christiansen, Ove ;
Francisco, Evelio ;
Martin Pendas, Angel ;
Rocha-Rinza, Tomas .
CHEMISTRY-A EUROPEAN JOURNAL, 2013, 19 (42) :14304-14315
[49]   Theoretical investigation of the N → Sn coordination in (Me3SnCN)2 [J].
Matczak, Piotr .
STRUCTURAL CHEMISTRY, 2015, 26 (01) :301-318
[50]   Peri-Substituted Phosphorus-Tellurium Systems-An Experimental and Theoretical Investigation of the P•••Te through-Space Interaction [J].
Nordheider, Andreas ;
Hupf, Emanuel ;
Chalmers, Brian A. ;
Knight, Fergus R. ;
Buehl, Michael ;
Mebs, Stefan ;
Checinska, Lilianna ;
Lork, Enno ;
Camacho, Paula Sanz ;
Ashbrook, Sharon E. ;
Arachchige, Kasun S. Athukorala ;
Cordes, David B. ;
Slawin, Alexandra M. Z. ;
Beckmann, Jens ;
Woollins, J. Derek .
INORGANIC CHEMISTRY, 2015, 54 (05) :2435-2446