Hydrogen bonding and structural complexity in the Cu5(PO4)2(OH)4 polymorphs (pseudomalachite, ludjibaite, reichenbachite): combined experimental and theoretical study

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Abstract

© 2016 Springer Science+Business Media New YorkHydrogen bonding in the Cu5(PO4)2(OH)4 polymorphs pseudomalachite, ludjibaite and reichenbachite has been studied by low-temperature single-crystal X-ray diffraction (XRD; pseudomalachite) and solid-state density functional theory (DFT; pseudomalachite, ludjibaite, reichenbachite) calculations. Pseudomalachite at 100 K is monoclinic, P21/c, a = 4.4436(4), b = 5.7320(5), c = 16.9300(15) Å, β = 91.008(8)°, V = 431.15(7) Å3 and Z = 2. The structure has been refined to R1 = 0.025 for 1383 unique observed reflections with |Fo| ≥ 4σF. DFT calculations were done with the CRYSTAL14 software package. For pseudomalachite, the difference between the calculated and experimental H sites does not exceed 0.152 Å. Structural configurations around hydroxyl groups in all three polymorphs show many similarities. Each OH5 group is involved in a three-center (bifurcated) hydrogen bond with the H···A distances in the range of 2.141–2.460 Å and the D–H···A angles in the range of 122.41
Original languageEnglish
Pages (from-to)1715-1723
Number of pages9
JournalStructural Chemistry
DOIs
Publication statusPublished - 20 Aug 2016

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Polymorphism
Discrete Fourier transforms
Hydrogen bonds
hydrogen
Software packages
Hydroxyl Radical
Density functional theory
Single crystals
hydrogen bonds
density functional theory
solid state
computer programs
X ray diffraction
single crystals
configurations
diffraction
Industry
x rays
Temperature

Cite this

@article{cbb3062897f641afbc1b369c5f0548e1,
title = "Hydrogen bonding and structural complexity in the Cu5(PO4)2(OH)4 polymorphs (pseudomalachite, ludjibaite, reichenbachite): combined experimental and theoretical study",
abstract = "{\circledC} 2016 Springer Science+Business Media New YorkHydrogen bonding in the Cu5(PO4)2(OH)4 polymorphs pseudomalachite, ludjibaite and reichenbachite has been studied by low-temperature single-crystal X-ray diffraction (XRD; pseudomalachite) and solid-state density functional theory (DFT; pseudomalachite, ludjibaite, reichenbachite) calculations. Pseudomalachite at 100 K is monoclinic, P21/c, a = 4.4436(4), b = 5.7320(5), c = 16.9300(15) {\AA}, β = 91.008(8)°, V = 431.15(7) {\AA}3 and Z = 2. The structure has been refined to R1 = 0.025 for 1383 unique observed reflections with |Fo| ≥ 4σF. DFT calculations were done with the CRYSTAL14 software package. For pseudomalachite, the difference between the calculated and experimental H sites does not exceed 0.152 {\AA}. Structural configurations around hydroxyl groups in all three polymorphs show many similarities. Each OH5 group is involved in a three-center (bifurcated) hydrogen bond with the H···A distances in the range of 2.141–2.460 {\AA} and the D–H···A angles in the range of 122.41",
author = "S.V. Krivovichev and A.A. Zolotarev and V.I. Popova",
year = "2016",
month = "8",
day = "20",
doi = "10.1007/s11224-016-0820-z",
language = "English",
pages = "1715--1723",
journal = "Structural Chemistry",
issn = "1040-0400",
publisher = "Springer",

}

TY - JOUR

T1 - Hydrogen bonding and structural complexity in the Cu5(PO4)2(OH)4 polymorphs (pseudomalachite, ludjibaite, reichenbachite): combined experimental and theoretical study

AU - Krivovichev, S.V.

AU - Zolotarev, A.A.

AU - Popova, V.I.

PY - 2016/8/20

Y1 - 2016/8/20

N2 - © 2016 Springer Science+Business Media New YorkHydrogen bonding in the Cu5(PO4)2(OH)4 polymorphs pseudomalachite, ludjibaite and reichenbachite has been studied by low-temperature single-crystal X-ray diffraction (XRD; pseudomalachite) and solid-state density functional theory (DFT; pseudomalachite, ludjibaite, reichenbachite) calculations. Pseudomalachite at 100 K is monoclinic, P21/c, a = 4.4436(4), b = 5.7320(5), c = 16.9300(15) Å, β = 91.008(8)°, V = 431.15(7) Å3 and Z = 2. The structure has been refined to R1 = 0.025 for 1383 unique observed reflections with |Fo| ≥ 4σF. DFT calculations were done with the CRYSTAL14 software package. For pseudomalachite, the difference between the calculated and experimental H sites does not exceed 0.152 Å. Structural configurations around hydroxyl groups in all three polymorphs show many similarities. Each OH5 group is involved in a three-center (bifurcated) hydrogen bond with the H···A distances in the range of 2.141–2.460 Å and the D–H···A angles in the range of 122.41

AB - © 2016 Springer Science+Business Media New YorkHydrogen bonding in the Cu5(PO4)2(OH)4 polymorphs pseudomalachite, ludjibaite and reichenbachite has been studied by low-temperature single-crystal X-ray diffraction (XRD; pseudomalachite) and solid-state density functional theory (DFT; pseudomalachite, ludjibaite, reichenbachite) calculations. Pseudomalachite at 100 K is monoclinic, P21/c, a = 4.4436(4), b = 5.7320(5), c = 16.9300(15) Å, β = 91.008(8)°, V = 431.15(7) Å3 and Z = 2. The structure has been refined to R1 = 0.025 for 1383 unique observed reflections with |Fo| ≥ 4σF. DFT calculations were done with the CRYSTAL14 software package. For pseudomalachite, the difference between the calculated and experimental H sites does not exceed 0.152 Å. Structural configurations around hydroxyl groups in all three polymorphs show many similarities. Each OH5 group is involved in a three-center (bifurcated) hydrogen bond with the H···A distances in the range of 2.141–2.460 Å and the D–H···A angles in the range of 122.41

U2 - 10.1007/s11224-016-0820-z

DO - 10.1007/s11224-016-0820-z

M3 - Article

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JO - Structural Chemistry

JF - Structural Chemistry

SN - 1040-0400

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