The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex
The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H2-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), electron-hole analysis (EHA), and electrical conductivity (σ) have all been studied regarding the Cd-NDI complex. The vibrational frequencies and types of interaction are studied using infrared (IR) and non-covalent interaction (NCI) analysis with iso-surface. In comparison to the Cd-NDI complex with 2.61, 2.42 eV Eg (using CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets, respectively) and 376 nm λmax, (in case of B3LYP/LANL2MB λmax is higher), H2-l-ala NDI have 3.387 eV Eg and 375 nm λmax, metal-ligand coordination in complex dramatically altered charge transfer properties, such as narrowing band gap (Eg). Based on the electronic properties analysis of Cd-NDI complex, it is predicted that the Cd-NDI complex will have a spectacular (nonlinear optical) NLO response. The Cd-NDI complex is discovered to be advantageous for the creation of future nanoscale devices due to the harmony between the Cd metal and H2-l-ala NDI, in addition to their influences on NLO characteristics.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:28 |
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| Enthalten in: |
Molecules (Basel, Switzerland) - 28(2023), 9 vom: 25. Apr. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Hussain, Wajid [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 14.05.2023 Date Revised 15.05.2023 published: Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.3390/molecules28093709 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM356778959 |
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| 100 | 1 | |a Hussain, Wajid |e verfasserin |4 aut | |
| 245 | 1 | 4 | |a The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex |
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| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H2-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), electron-hole analysis (EHA), and electrical conductivity (σ) have all been studied regarding the Cd-NDI complex. The vibrational frequencies and types of interaction are studied using infrared (IR) and non-covalent interaction (NCI) analysis with iso-surface. In comparison to the Cd-NDI complex with 2.61, 2.42 eV Eg (using CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets, respectively) and 376 nm λmax, (in case of B3LYP/LANL2MB λmax is higher), H2-l-ala NDI have 3.387 eV Eg and 375 nm λmax, metal-ligand coordination in complex dramatically altered charge transfer properties, such as narrowing band gap (Eg). Based on the electronic properties analysis of Cd-NDI complex, it is predicted that the Cd-NDI complex will have a spectacular (nonlinear optical) NLO response. The Cd-NDI complex is discovered to be advantageous for the creation of future nanoscale devices due to the harmony between the Cd metal and H2-l-ala NDI, in addition to their influences on NLO characteristics | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a 28 NDI-based functional ligand | |
| 650 | 4 | |a Cd(II) coordination complex | |
| 650 | 4 | |a DFT theoretical study | |
| 650 | 4 | |a electronic 29 properties | |
| 650 | 4 | |a l-alanine terminal-substituted naphthalene diimide | |
| 650 | 4 | |a single crystal structural analysis | |
| 700 | 1 | |a Khan, Maroof Ahmad |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Zhongkui |e verfasserin |4 aut | |
| 700 | 1 | |a Iqbal, Muhammad Javed |e verfasserin |4 aut | |
| 700 | 1 | |a Ilyas, Mubashar |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Hui |e verfasserin |4 aut | |
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| 773 | 1 | 8 | |g volume:28 |g year:2023 |g number:9 |g day:25 |g month:04 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.3390/molecules28093709 |3 Volltext |
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