Diaminopyridine Hg(II)-based 1D supramolecular polymer: Crystallographic and computational insights into spodium bonding

Amita Singh; Gabriele Kociok-Köhn; Archisman Dutta; Abhinav Kumar; Mohd Muddassir

doi:10.1016/j.jssc.2022.123517

Diaminopyridine Hg(II)-based 1D supramolecular polymer: Crystallographic and computational insights into spodium bonding

Amita Singh, Gabriele Kociok-Köhn, Archisman Dutta, Abhinav Kumar, Mohd Muddassir

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

4 Citations (SciVal)

Abstract

A new Hg(II)-based one dimensional supramolecular polymer with a molecular formula of [(C₅H₃N(NH₂)₂Cl₂Hg)]_n (1) has been synthesized and characterized using microanalysis, FTIR, UV–Vis., multinuclear NMR and single crystal X-ray diffraction. The X-ray diffraction reveals initially a three coordinated geometry around the Hg(II) centre, coordinated covalently with two non-coplanar chlorine atoms and one nitrogen atom of the 2,6-diamino pyridine ring. Furthermore, two more chlorine centers form a bridge between two Hg centers through the Hg⋯Cl spodium bond interaction to furnish a pseudo trigonal bipyramidal geometry (τ₅ = 0.957) in a supramolecular polymer. The solid state architecture of the polymer is stabilised by different weak interactions and it also exhibit unconventional Hg⋯Cl spodium and Hg⋯H–N interactions. The nature of these interactions have been investigated using Hirshfeld surface analyses, density functional theory and quantum theory of atoms in molecules (QTAIM) studies. The emission studies for the compound in both solution and solid phase have also been executed.

Original language	English
Article number	123517
Journal	Journal of Solid State Chemistry
Volume	315
Early online date	26 Aug 2022
DOIs	https://doi.org/10.1016/j.jssc.2022.123517
Publication status	Published - 30 Nov 2022

Bibliographical note

Funding Information:
Dr. Mohd. Muddassir is grateful to Researchers Supporting Project number ( RSP-2021/141 ), King Saud University, Riyadh, Saudi Arabia , for financial assistance. AK is grateful to Centre of Excellence, UP Government for sanctioning project number 70/2022/1543/sattar-4-2022/001—70-4099-7-2022.

Keywords

Aggregation induced emission (AIE)
Hirshfeld surface
QTAIM
Spodium bond interaction
Supramolecular polymer

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Access to Document

10.1016/j.jssc.2022.123517

Cite this

@article{c27ed447d82a4c288fc96c3229e113c2,

title = "Diaminopyridine Hg(II)-based 1D supramolecular polymer: Crystallographic and computational insights into spodium bonding",

abstract = "A new Hg(II)-based one dimensional supramolecular polymer with a molecular formula of [(C5H3N(NH2)2Cl2Hg)]n (1) has been synthesized and characterized using microanalysis, FTIR, UV–Vis., multinuclear NMR and single crystal X-ray diffraction. The X-ray diffraction reveals initially a three coordinated geometry around the Hg(II) centre, coordinated covalently with two non-coplanar chlorine atoms and one nitrogen atom of the 2,6-diamino pyridine ring. Furthermore, two more chlorine centers form a bridge between two Hg centers through the Hg⋯Cl spodium bond interaction to furnish a pseudo trigonal bipyramidal geometry (τ5 = 0.957) in a supramolecular polymer. The solid state architecture of the polymer is stabilised by different weak interactions and it also exhibit unconventional Hg⋯Cl spodium and Hg⋯H–N interactions. The nature of these interactions have been investigated using Hirshfeld surface analyses, density functional theory and quantum theory of atoms in molecules (QTAIM) studies. The emission studies for the compound in both solution and solid phase have also been executed.",

keywords = "Aggregation induced emission (AIE), Hirshfeld surface, QTAIM, Spodium bond interaction, Supramolecular polymer",

author = "Amita Singh and Gabriele Kociok-K{\"o}hn and Archisman Dutta and Abhinav Kumar and Mohd Muddassir",

note = "Funding Information: Dr. Mohd. Muddassir is grateful to Researchers Supporting Project number ( RSP-2021/141 ), King Saud University, Riyadh, Saudi Arabia , for financial assistance. AK is grateful to Centre of Excellence, UP Government for sanctioning project number 70/2022/1543/sattar-4-2022/001—70-4099-7-2022. ",

year = "2022",

month = nov,

day = "30",

doi = "10.1016/j.jssc.2022.123517",

language = "English",

volume = "315",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Elsevier Academic Press Inc",

}

TY - JOUR

T1 - Diaminopyridine Hg(II)-based 1D supramolecular polymer

T2 - Crystallographic and computational insights into spodium bonding

AU - Singh, Amita

AU - Kociok-Köhn, Gabriele

AU - Dutta, Archisman

AU - Kumar, Abhinav

AU - Muddassir, Mohd

N1 - Funding Information: Dr. Mohd. Muddassir is grateful to Researchers Supporting Project number ( RSP-2021/141 ), King Saud University, Riyadh, Saudi Arabia , for financial assistance. AK is grateful to Centre of Excellence, UP Government for sanctioning project number 70/2022/1543/sattar-4-2022/001—70-4099-7-2022.

PY - 2022/11/30

Y1 - 2022/11/30

N2 - A new Hg(II)-based one dimensional supramolecular polymer with a molecular formula of [(C5H3N(NH2)2Cl2Hg)]n (1) has been synthesized and characterized using microanalysis, FTIR, UV–Vis., multinuclear NMR and single crystal X-ray diffraction. The X-ray diffraction reveals initially a three coordinated geometry around the Hg(II) centre, coordinated covalently with two non-coplanar chlorine atoms and one nitrogen atom of the 2,6-diamino pyridine ring. Furthermore, two more chlorine centers form a bridge between two Hg centers through the Hg⋯Cl spodium bond interaction to furnish a pseudo trigonal bipyramidal geometry (τ5 = 0.957) in a supramolecular polymer. The solid state architecture of the polymer is stabilised by different weak interactions and it also exhibit unconventional Hg⋯Cl spodium and Hg⋯H–N interactions. The nature of these interactions have been investigated using Hirshfeld surface analyses, density functional theory and quantum theory of atoms in molecules (QTAIM) studies. The emission studies for the compound in both solution and solid phase have also been executed.

AB - A new Hg(II)-based one dimensional supramolecular polymer with a molecular formula of [(C5H3N(NH2)2Cl2Hg)]n (1) has been synthesized and characterized using microanalysis, FTIR, UV–Vis., multinuclear NMR and single crystal X-ray diffraction. The X-ray diffraction reveals initially a three coordinated geometry around the Hg(II) centre, coordinated covalently with two non-coplanar chlorine atoms and one nitrogen atom of the 2,6-diamino pyridine ring. Furthermore, two more chlorine centers form a bridge between two Hg centers through the Hg⋯Cl spodium bond interaction to furnish a pseudo trigonal bipyramidal geometry (τ5 = 0.957) in a supramolecular polymer. The solid state architecture of the polymer is stabilised by different weak interactions and it also exhibit unconventional Hg⋯Cl spodium and Hg⋯H–N interactions. The nature of these interactions have been investigated using Hirshfeld surface analyses, density functional theory and quantum theory of atoms in molecules (QTAIM) studies. The emission studies for the compound in both solution and solid phase have also been executed.

KW - Aggregation induced emission (AIE)

KW - Hirshfeld surface

KW - QTAIM

KW - Spodium bond interaction

KW - Supramolecular polymer

UR - http://www.scopus.com/inward/record.url?scp=85137159503&partnerID=8YFLogxK

U2 - 10.1016/j.jssc.2022.123517

DO - 10.1016/j.jssc.2022.123517

M3 - Article

AN - SCOPUS:85137159503

SN - 0022-4596

VL - 315

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

M1 - 123517

ER -

Diaminopyridine Hg(II)-based 1D supramolecular polymer: Crystallographic and computational insights into spodium bonding

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this