A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues
In this work, a theoretical study for platinum(II)-8-hydroxyquinoline-tetrylene complexes [{PtCl–C9H6NO}–NHEPh] (Pt–EPh) is carried out for the first time by using the density functional theory (DFT). Quantum chemical calculations with DFT and charge methods at the BP86 level with basic sets SVP and...
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doaj-eaa84974a7ce443aa199d7df28c5b3d22020-11-25T03:53:28ZengHUJOSTạp chí Khoa học Đại học Huế: Khoa học Tự nhiên1859-13882615-96782020-06-011291B414810.26459/hueuni-jns.v129i1B.56744670A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologuesHuynh Thi Phuong Loan0https://orcid.org/0000-0002-3659-4571Hoang Van Duc1Nguyen Thi Ai Nhung2https://orcid.org/0000-0002-5828-7898Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue St., Hue, VietnamDepartment of Chemistry, University of Education, Hue University, 34 Le Loi St., Hue, VietnamDepartment of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue St., Hue, VietnamIn this work, a theoretical study for platinum(II)-8-hydroxyquinoline-tetrylene complexes [{PtCl–C9H6NO}–NHEPh] (Pt–EPh) is carried out for the first time by using the density functional theory (DFT). Quantum chemical calculations with DFT and charge methods at the BP86 level with basic sets SVP and TZVPP have been perfomed to get insight into the structures and property of Pt–EPh. The optimization of equilibrium geometries of the ligands EPh in Pt–EPh, bonded in the distorted end-on way to the Pt fragment is studied, in which the bending angle slightly decreases from carbene Pt–CPh to germylene Pt–GePh. Quantum chemical parameters such as EHOMO, ELUMO, the energy gap (ELUMO – EHOMO), electronegativity, global hardness, and global softness in the neutral molecules have been calculated and discussed. Bond dissociation energies decrease from the slighter to the heavier homologues. The hybridization of atoms E has large p characters, while the hybridization of atom Pt has a greater d character. Thus, the Pt–E bond possesses not only NHEPh→{PtCl–C9H6NO} strong -donation but also a significant contribution of π-donation NHEPh→{PtCl–C9H6NO}, and a weak π-backdonation metal-ligand NHEPh←{PtCl-C9H6NO} in complexes Pt-EPh is also considered.http://jos.hueuni.edu.vn/index.php/HUJOS-NS/article/view/5674tetrylenebonding analysisglobal softnessbbnd dissociation energyplatinum(ii)-8-hydroxyquinolines |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Huynh Thi Phuong Loan Hoang Van Duc Nguyen Thi Ai Nhung |
spellingShingle |
Huynh Thi Phuong Loan Hoang Van Duc Nguyen Thi Ai Nhung A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên tetrylene bonding analysis global softness bbnd dissociation energy platinum(ii)-8-hydroxyquinolines |
author_facet |
Huynh Thi Phuong Loan Hoang Van Duc Nguyen Thi Ai Nhung |
author_sort |
Huynh Thi Phuong Loan |
title |
A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues |
title_short |
A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues |
title_full |
A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues |
title_fullStr |
A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues |
title_full_unstemmed |
A theoretical study of structure, bonding and property of platinum(II)-8-hydroxyquinolines complexes with carbene and heavier homologues |
title_sort |
theoretical study of structure, bonding and property of platinum(ii)-8-hydroxyquinolines complexes with carbene and heavier homologues |
publisher |
HUJOS |
series |
Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên |
issn |
1859-1388 2615-9678 |
publishDate |
2020-06-01 |
description |
In this work, a theoretical study for platinum(II)-8-hydroxyquinoline-tetrylene complexes [{PtCl–C9H6NO}–NHEPh] (Pt–EPh) is carried out for the first time by using the density functional theory (DFT). Quantum chemical calculations with DFT and charge methods at the BP86 level with basic sets SVP and TZVPP have been perfomed to get insight into the structures and property of Pt–EPh. The optimization of equilibrium geometries of the ligands EPh in Pt–EPh, bonded in the distorted end-on way to the Pt fragment is studied, in which the bending angle slightly decreases from carbene Pt–CPh to germylene Pt–GePh. Quantum chemical parameters such as EHOMO, ELUMO, the energy gap (ELUMO – EHOMO), electronegativity, global hardness, and global softness in the neutral molecules have been calculated and discussed. Bond dissociation energies decrease from the slighter to the heavier homologues. The hybridization of atoms E has large p characters, while the hybridization of atom Pt has a greater d character. Thus, the Pt–E bond possesses not only NHEPh→{PtCl–C9H6NO} strong -donation but also a significant contribution of π-donation NHEPh→{PtCl–C9H6NO}, and a weak π-backdonation metal-ligand NHEPh←{PtCl-C9H6NO} in complexes Pt-EPh is also considered. |
topic |
tetrylene bonding analysis global softness bbnd dissociation energy platinum(ii)-8-hydroxyquinolines |
url |
http://jos.hueuni.edu.vn/index.php/HUJOS-NS/article/view/5674 |
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