Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex

C. Bhaskar; N. Elangovan; S. Sowrirajan; S. Chandrasekar; Ola A.Abu Ali; Samy F. Mahmoud; Renjith Thomas

doi:10.1016/j.molstruc.2022.133542

Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex

C. Bhaskar
, N. Elangovan
, S. Sowrirajan
, S. Chandrasekar
, Ola A.Abu Ali
, Samy F. Mahmoud
, Renjith Thomas^*

^*Corresponding author for this work

Department of Chemistry

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

31 Scopus citations

Abstract

The complex di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex (B2) was synthesized and characterized by FT-IR, FT-Raman, ¹H NMR, ¹³C NMR, ¹¹⁹Sn NMR, and XRD. The above-synthesized complex compared with the theoretical method using Gaussian software at DFT/B3LYP/Lanl2DZ. Wavefunctiona based properties like ELF and LOL helped to identify the electron distributions. X-ray study confirmed that compound crystallizes in monoclinic space group with P2₁/c,. The crystal structure of the B2 shows a regular octahedral geometry.Hydrogen bond formation is observed through chlorine anion via C[sbnd]H—Cl. The complex showed excellent cytotoxicity and anticancer activity against Vero and Hela cell line when compared to the standard drug cisplatin.

Original language	English
Article number	133542
Journal	Journal of Molecular Structure
Volume	1267
DOIs	https://doi.org/10.1016/j.molstruc.2022.133542
State	Published - 5 Nov 2022

Bibliographical note

Publisher Copyright:
© 2022 Elsevier B.V.

Keywords

Cytotoxicity
Density functional theory
Hydrogen bonding
Single crystal
Tin complex synthesis

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.molstruc.2022.133542

Cite this

Bhaskar, C., Elangovan, N., Sowrirajan, S., Chandrasekar, S., Ali, O. A. A., Mahmoud, S. F., & Thomas, R. (2022). Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex. Journal of Molecular Structure, 1267, Article 133542. https://doi.org/10.1016/j.molstruc.2022.133542

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title = "Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex",

abstract = "The complex di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex (B2) was synthesized and characterized by FT-IR, FT-Raman, 1H NMR, 13C NMR, 119Sn NMR, and XRD. The above-synthesized complex compared with the theoretical method using Gaussian software at DFT/B3LYP/Lanl2DZ. Wavefunctiona based properties like ELF and LOL helped to identify the electron distributions. X-ray study confirmed that compound crystallizes in monoclinic space group with P21/c,. The crystal structure of the B2 shows a regular octahedral geometry.Hydrogen bond formation is observed through chlorine anion via C[sbnd]H—Cl. The complex showed excellent cytotoxicity and anticancer activity against Vero and Hela cell line when compared to the standard drug cisplatin.",

keywords = "Cytotoxicity, Density functional theory, Hydrogen bonding, Single crystal, Tin complex synthesis",

author = "C. Bhaskar and N. Elangovan and S. Sowrirajan and S. Chandrasekar and Ali, \{Ola A.Abu\} and Mahmoud, \{Samy F.\} and Renjith Thomas",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = nov,

day = "5",

doi = "10.1016/j.molstruc.2022.133542",

language = "English",

volume = "1267",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

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Bhaskar, C, Elangovan, N, Sowrirajan, S, Chandrasekar, S, Ali, OAA, Mahmoud, SF & Thomas, R 2022, 'Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex', Journal of Molecular Structure, vol. 1267, 133542. https://doi.org/10.1016/j.molstruc.2022.133542

TY - JOUR

T1 - Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex

AU - Bhaskar, C.

AU - Elangovan, N.

AU - Sowrirajan, S.

AU - Chandrasekar, S.

AU - Ali, Ola A.Abu

AU - Mahmoud, Samy F.

AU - Thomas, Renjith

PY - 2022/11/5

Y1 - 2022/11/5

N2 - The complex di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex (B2) was synthesized and characterized by FT-IR, FT-Raman, 1H NMR, 13C NMR, 119Sn NMR, and XRD. The above-synthesized complex compared with the theoretical method using Gaussian software at DFT/B3LYP/Lanl2DZ. Wavefunctiona based properties like ELF and LOL helped to identify the electron distributions. X-ray study confirmed that compound crystallizes in monoclinic space group with P21/c,. The crystal structure of the B2 shows a regular octahedral geometry.Hydrogen bond formation is observed through chlorine anion via C[sbnd]H—Cl. The complex showed excellent cytotoxicity and anticancer activity against Vero and Hela cell line when compared to the standard drug cisplatin.

AB - The complex di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex (B2) was synthesized and characterized by FT-IR, FT-Raman, 1H NMR, 13C NMR, 119Sn NMR, and XRD. The above-synthesized complex compared with the theoretical method using Gaussian software at DFT/B3LYP/Lanl2DZ. Wavefunctiona based properties like ELF and LOL helped to identify the electron distributions. X-ray study confirmed that compound crystallizes in monoclinic space group with P21/c,. The crystal structure of the B2 shows a regular octahedral geometry.Hydrogen bond formation is observed through chlorine anion via C[sbnd]H—Cl. The complex showed excellent cytotoxicity and anticancer activity against Vero and Hela cell line when compared to the standard drug cisplatin.

KW - Cytotoxicity

KW - Density functional theory

KW - Hydrogen bonding

KW - Single crystal

KW - Tin complex synthesis

UR - https://www.scopus.com/pages/publications/85133958954

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DO - 10.1016/j.molstruc.2022.133542

M3 - Article

AN - SCOPUS:85133958954

SN - 0022-2860

VL - 1267

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

M1 - 133542

ER -

Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

UN SDGs

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