Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu)                         2                         (NCS)                         2                         ]                         n                         ; DFT analysis of [Ni(Metu)                         2                         (NCS)                         2                         ]                         n                          and [Ni(Thiourea)                         2                         (NCS)                         2                         ]                         n

Iram Asif; Muhammad Nadeem Arshad; Abdullah M. Asiri; Wiktor Zierkiewicz; Magdalena Malik-Gajewska; Muhammad Imran Mukhtar; Muhammad Mateen; Anvarhusein A. Isab; Saeed Ahmad

doi:10.1016/j.molstruc.2019.04.012

Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) ₂ (NCS) ₂ ] _n ; DFT analysis of [Ni(Metu) ₂ (NCS) ₂ ] _n and [Ni(Thiourea) ₂ (NCS) ₂ ] _n

Iram Asif
, Muhammad Nadeem Arshad
, Abdullah M. Asiri
, Wiktor Zierkiewicz
, Magdalena Malik-Gajewska
, Muhammad Imran Mukhtar
, Muhammad Mateen
, Anvarhusein A. Isab
, Saeed Ahmad^*

^*Corresponding author for this work

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

5 Scopus citations

Abstract

A Nickel(II) complex, catena-poly[bis(N-methylthiourea)bis(thiocyanato-κN)nickel(II)], [Ni(Metu) ₂ (NCS) ₂ ] _n (1) was prepared and its structure was determined by single crystal X-ray analysis. In 1, the nickel(II) ion is bound to four sulfur atoms of bridging Metu ligands and two nitrogen atoms of thiocyanate adopting a distorted octahedral environment. The crystal structure is stabilized by both intra and intermolecular hydrogen bonding interactions. The complex was also characterized by IR spectroscopy and the spectroscopic data is discussed in terms of the nature of bonding. The structures of [Ni(Metu) ₂ (NCS) ₂ ] _n (1) and its analogous thiourea (Tu) complex, [Ni(Tu) ₂ (NCS) ₂ ] _n (2) were predicted by DFT calculations. The IR frequency calculations were performed using DFT/B3LYP-D3 methodology. The atomic charges and spin densities were calculated using natural bond orbital (NBO) analysis for complexes 1 and 2.

Original language	English
Pages (from-to)	66-72
Number of pages	7
Journal	Journal of Molecular Structure
Volume	1189
DOIs	https://doi.org/10.1016/j.molstruc.2019.04.012
State	Published - 5 Aug 2019

Bibliographical note

Publisher Copyright:
© 2019 Elsevier B.V.

Keywords

Crystal structure
DFT calculations
N-methylthiourea
Nickel(II)
Thiocyanate

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

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10.1016/j.molstruc.2019.04.012

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Asif, I., Arshad, M. N., Asiri, A. M., Zierkiewicz, W., Malik-Gajewska, M., Mukhtar, M. I., Mateen, M., Isab, A. A., & Ahmad, S. (2019). Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) ₂ (NCS) ₂ ] _n ; DFT analysis of [Ni(Metu) ₂ (NCS) ₂ ] _n and [Ni(Thiourea) ₂ (NCS) ₂ ] _n Journal of Molecular Structure, 1189, 66-72. https://doi.org/10.1016/j.molstruc.2019.04.012

Asif, Iram ; Arshad, Muhammad Nadeem ; Asiri, Abdullah M. et al. / Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) ₂ (NCS) ₂ ] _n ; DFT analysis of [Ni(Metu) ₂ (NCS) ₂ ] _n and [Ni(Thiourea) ₂ (NCS) ₂ ] _n In: Journal of Molecular Structure. 2019 ; Vol. 1189. pp. 66-72.

@article{f7d81fb73b3c4cdcbe2b39debc7ceeb3,

title = " Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) 2 (NCS) 2 ] n ; DFT analysis of [Ni(Metu) 2 (NCS) 2 ] n and [Ni(Thiourea) 2 (NCS) 2 ] n ",

abstract = " A Nickel(II) complex, catena-poly[bis(N-methylthiourea)bis(thiocyanato-κN)nickel(II)], [Ni(Metu) 2 (NCS) 2 ] n (1) was prepared and its structure was determined by single crystal X-ray analysis. In 1, the nickel(II) ion is bound to four sulfur atoms of bridging Metu ligands and two nitrogen atoms of thiocyanate adopting a distorted octahedral environment. The crystal structure is stabilized by both intra and intermolecular hydrogen bonding interactions. The complex was also characterized by IR spectroscopy and the spectroscopic data is discussed in terms of the nature of bonding. The structures of [Ni(Metu) 2 (NCS) 2 ] n (1) and its analogous thiourea (Tu) complex, [Ni(Tu) 2 (NCS) 2 ] n (2) were predicted by DFT calculations. The IR frequency calculations were performed using DFT/B3LYP-D3 methodology. The atomic charges and spin densities were calculated using natural bond orbital (NBO) analysis for complexes 1 and 2.",

keywords = "Crystal structure, DFT calculations, N-methylthiourea, Nickel(II), Thiocyanate",

author = "Iram Asif and Arshad, \{Muhammad Nadeem\} and Asiri, \{Abdullah M.\} and Wiktor Zierkiewicz and Magdalena Malik-Gajewska and Mukhtar, \{Muhammad Imran\} and Muhammad Mateen and Isab, \{Anvarhusein A.\} and Saeed Ahmad",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = aug,

day = "5",

doi = "10.1016/j.molstruc.2019.04.012",

language = "English",

volume = "1189",

pages = "66--72",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier BV",

}

Asif, I, Arshad, MN, Asiri, AM, Zierkiewicz, W, Malik-Gajewska, M, Mukhtar, MI, Mateen, M, Isab, AA & Ahmad, S 2019, ' Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) ₂ (NCS) ₂ ] _n ; DFT analysis of [Ni(Metu) ₂ (NCS) ₂ ] _n and [Ni(Thiourea) ₂ (NCS) ₂ ] _n ', Journal of Molecular Structure, vol. 1189, pp. 66-72. https://doi.org/10.1016/j.molstruc.2019.04.012

Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) ₂ (NCS) ₂ ] _n ; DFT analysis of [Ni(Metu) ₂ (NCS) ₂ ] _n and [Ni(Thiourea) ₂ (NCS) ₂ ] _n . / Asif, Iram; Arshad, Muhammad Nadeem; Asiri, Abdullah M. et al.
In: Journal of Molecular Structure, Vol. 1189, 05.08.2019, p. 66-72.

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

TY - JOUR

T1 - Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) 2 (NCS) 2 ] n ; DFT analysis of [Ni(Metu) 2 (NCS) 2 ] n and [Ni(Thiourea) 2 (NCS) 2 ] n

AU - Asif, Iram

AU - Arshad, Muhammad Nadeem

AU - Asiri, Abdullah M.

AU - Zierkiewicz, Wiktor

AU - Malik-Gajewska, Magdalena

AU - Mukhtar, Muhammad Imran

AU - Mateen, Muhammad

AU - Isab, Anvarhusein A.

AU - Ahmad, Saeed

PY - 2019/8/5

Y1 - 2019/8/5

N2 - A Nickel(II) complex, catena-poly[bis(N-methylthiourea)bis(thiocyanato-κN)nickel(II)], [Ni(Metu) 2 (NCS) 2 ] n (1) was prepared and its structure was determined by single crystal X-ray analysis. In 1, the nickel(II) ion is bound to four sulfur atoms of bridging Metu ligands and two nitrogen atoms of thiocyanate adopting a distorted octahedral environment. The crystal structure is stabilized by both intra and intermolecular hydrogen bonding interactions. The complex was also characterized by IR spectroscopy and the spectroscopic data is discussed in terms of the nature of bonding. The structures of [Ni(Metu) 2 (NCS) 2 ] n (1) and its analogous thiourea (Tu) complex, [Ni(Tu) 2 (NCS) 2 ] n (2) were predicted by DFT calculations. The IR frequency calculations were performed using DFT/B3LYP-D3 methodology. The atomic charges and spin densities were calculated using natural bond orbital (NBO) analysis for complexes 1 and 2.

AB - A Nickel(II) complex, catena-poly[bis(N-methylthiourea)bis(thiocyanato-κN)nickel(II)], [Ni(Metu) 2 (NCS) 2 ] n (1) was prepared and its structure was determined by single crystal X-ray analysis. In 1, the nickel(II) ion is bound to four sulfur atoms of bridging Metu ligands and two nitrogen atoms of thiocyanate adopting a distorted octahedral environment. The crystal structure is stabilized by both intra and intermolecular hydrogen bonding interactions. The complex was also characterized by IR spectroscopy and the spectroscopic data is discussed in terms of the nature of bonding. The structures of [Ni(Metu) 2 (NCS) 2 ] n (1) and its analogous thiourea (Tu) complex, [Ni(Tu) 2 (NCS) 2 ] n (2) were predicted by DFT calculations. The IR frequency calculations were performed using DFT/B3LYP-D3 methodology. The atomic charges and spin densities were calculated using natural bond orbital (NBO) analysis for complexes 1 and 2.

KW - Crystal structure

KW - DFT calculations

KW - N-methylthiourea

KW - Nickel(II)

KW - Thiocyanate

UR - https://www.scopus.com/pages/publications/85064147107

U2 - 10.1016/j.molstruc.2019.04.012

DO - 10.1016/j.molstruc.2019.04.012

M3 - Article

AN - SCOPUS:85064147107

SN - 0022-2860

VL - 1189

SP - 66

EP - 72

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Asif I, Arshad MN, Asiri AM, Zierkiewicz W, Malik-Gajewska M, Mukhtar MI et al. Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) ₂ (NCS) ₂ ] _n ; DFT analysis of [Ni(Metu) ₂ (NCS) ₂ ] _n and [Ni(Thiourea) ₂ (NCS) ₂ ] _n Journal of Molecular Structure. 2019 Aug 5;1189:66-72. doi: 10.1016/j.molstruc.2019.04.012

Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu) 2 (NCS) 2 ] n ; DFT analysis of [Ni(Metu) 2 (NCS) 2 ] n and [Ni(Thiourea) 2 (NCS) 2 ] n