Theoretical Investigations on Vic-Dioxime Complexes Coordinated with Cu(II) and Ni(II) Ions: Using Density Functional Theory

Berna Çatıkkaş

Makale detayları

Theoretical Investigations on Vic-Dioxime Complexes Coordinated with Cu(II) and Ni(II) Ions: Using Density Functional Theory

Yazarlar:

Berna Çatıkkaş

Yayıncı:

Gazi University

Ana Başlıklar:

Nonlinear Optics and Spectroscopy

Dergi:

Gazi University Journal of Science Vol.38 Issue 1, pp.419-433

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341131

pISSN:

2147-1762

Anahtar kelimeler:

Özet:

 Metal complexes containing vic-dioximes are currently of interest due to their diverse properties and potential applications in various chemical processes, including medicine, where they serve as well-known antimicrobial agents, biology, catalysis, electrochemical sensors, and metallurgy. A vicinal dioxime ligand coordinated with CuII and NiII ions complexes were studied by using Density Functional Theory methods by using Gaussian 09. The optimized ground state structures of the complexes were calculated with mPW1PW91 iop3760572004280 method. Different basis sets have been selected for each atom as follows: Sulphur: cc-pVQZ, Carbon and Hydrogen: 6-31Gd,p, Nitrogen: 6-31G2d, Oxygen: cc-pVQZ and Metal: CopperNickel: SDDALL, SDD. The both complexes have achieved fully optimized ground state geometries characterized by square planar structures surrounding the central metal atoms. Based on the molecular orbital descriptor values, the hardness is determined to be 1.60 eV for CuIIL2 and 1.47 eV for NiIIL2 complexes, respectively. Both complexes show considerable potential for use in nonlinear optics applications.

 Metal complexes containing vic-dioximes are currently of interest due to their diverse properties and potential applications in various chemical processes, including medicine, where they serve as well-known antimicrobial agents, biology, catalysis, electrochemical sensors, and metallurgy. A vicinal dioxime ligand coordinated with CuII and NiII ions complexes were studied by using Density Functional Theory methods by using Gaussian 09. The optimized ground state structures of the complexes were calculated with mPW1PW91 iop3760572004280 method. Different basis sets have been selected for each atom as follows: Sulphur: cc-pVQZ, Carbon and Hydrogen: 6-31Gd,p, Nitrogen: 6-31G2d, Oxygen: cc-pVQZ and Metal: CopperNickel: SDDALL, SDD. The both complexes have achieved fully optimized ground state geometries characterized by square planar structures surrounding the central metal atoms. Based on the molecular orbital descriptor values, the hardness is determined to be 1.60 eV for CuIIL2 and 1.47 eV for NiIIL2 complexes, respectively. Both complexes show considerable potential for use in nonlinear optics applications.

 Metal complexes containing vic-dioximes are currently of interest due to their diverse properties and potential applications in various chemical processes, including medicine, where they serve as well-known antimicrobial agents, biology, catalysis, electrochemical sensors, and metallurgy. A vicinal dioxime ligand coordinated with CuII and NiII ions complexes were studied by using Density Functional Theory methods by using Gaussian 09. The optimized ground state structures of the complexes were calculated with mPW1PW91 iop3760572004280 method. Different basis sets have been selected for each atom as follows: Sulphur: cc-pVQZ, Carbon and Hydrogen: 6-31Gd,p, Nitrogen: 6-31G2d, Oxygen: cc-pVQZ and Metal: CopperNickel: SDDALL, SDD. The both complexes have achieved fully optimized ground state geometries characterized by square planar structures surrounding the central metal atoms. Based on the molecular orbital descriptor values, the hardness is determined to be 1.60 eV for CuIIL2 and 1.47 eV for NiIIL2 complexes, respectively. Both complexes show considerable potential for use in nonlinear optics applications.

 Metal complexes containing vic-dioximes are currently of interest due to their diverse properties and potential applications in various chemical processes, including medicine, where they serve as well-known antimicrobial agents, biology, catalysis, electrochemical sensors, and metallurgy. A vicinal dioxime ligand coordinated with CuII and NiII ions complexes were studied by using Density Functional Theory methods by using Gaussian 09. The optimized ground state structures of the complexes were calculated with mPW1PW91 iop3760572004280 method. Different basis sets have been selected for each atom as follows: Sulphur: cc-pVQZ, Carbon and Hydrogen: 6-31Gd,p, Nitrogen: 6-31G2d, Oxygen: cc-pVQZ and Metal: CopperNickel: SDDALL, SDD. The both complexes have achieved fully optimized ground state geometries characterized by square planar structures surrounding the central metal atoms. Based on the molecular orbital descriptor values, the hardness is determined to be 1.60 eV for CuIIL2 and 1.47 eV for NiIIL2 complexes, respectively. Both complexes show considerable potential for use in nonlinear optics applications.

Makale detayları

Theoretical Investigations on Vic-Dioxime Complexes Coordinated with Cu(II) and Ni(II) Ions: Using Density Functional Theory

Yazarlar:

Berna Çatıkkaş

Yayıncı:

Gazi University

Ana Başlıklar:

Nonlinear Optics and Spectroscopy

Dergi:

Gazi University Journal of Science Vol.38 Issue 1, pp.419-433

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341131

pISSN:

2147-1762

Vicinal dioxime Cu (II) and Ni (II) complexes

Molecular orbital descriptors

Infrared Spectra

DFT

Sayı

Makale detayları

Theoretical Investigations on Vic-Dioxime Complexes Coordinated with Cu(II) and Ni(II) Ions: Using Density Functional Theory

Yazarlar: Berna Çatıkkaş

Yayıncı: Gazi University

Ana Başlıklar: Nonlinear Optics and Spectroscopy

Dergi: Gazi University Journal of Science Vol.38 Issue 1, pp.419-433

Belge Tipi: Makale

Yayın Tarihi: 1/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001341131

pISSN: 2147-1762

Vicinal dioxime Cu (II) and Ni (II) complexes

Molecular orbital descriptors

Infrared Spectra

DFT

Sayı

Yazarlar:

Berna Çatıkkaş

Yayıncı:

Gazi University

Ana Başlıklar:

Nonlinear Optics and Spectroscopy

Dergi:

Gazi University Journal of Science Vol.38 Issue 1, pp.419-433

Belge Tipi:

Makale

Yayın Tarihi:

1/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341131

pISSN:

2147-1762