A comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide

Seda Karaboğa; Gürcan Yıldırım

Makale detayları

A comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide

Yazarlar:

Seda Karaboğa | Gürcan Yıldırım

Yayıncı:

Tokat Gaziosmanpasa University

Dergi:

Journal of New Results in Science Vol.12 Issue 1, pp.27-46

Belge Tipi:

Makale

Yayın Tarihi:

4/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001289052

pISSN:

1304-7981

Anahtar kelimeler:

Özet:

 This study has identified the characteristic behaviors of N-4-dimethylamino 3,5-dinitrophenylmaleimide molecule using ab initio Hartree-Fock HF and density functional theory DFT based on Beckes three-parameter hybrid exchange functional combined with Lee-Yang-Parr non-local correlation function HFB3LYP and DFTB3LYP at 6-311Gd,p level of theory for the first time. On this basis, the optimized molecular structures, some thermodynamic features at 300 K, function groups of structures, charge distributions-dipole moments, molecular charge transfer regions, spectroscopic characteristic properties, vibrational frequencies, nuclear magnetic resonance chemical shifts of 13C-NMR and 1H-NMR spectra, and corresponding vibrational assignments have been investigated in detail. Comparisons between some experimental findings and theoretical results are performed to test the reliability of the calculation method preferred in the study. The comparison results in high correlation parameters such as R2 0.976 and R2 0.985 for the molecular structures and vibrational frequencies in the DFT and HF calculation levels, respectively. Moreover, the obtained vibrational frequencies and calculated results are in good agreement with the experimental data. Additionally, the simulations of highestlowest occupiedunoccupied molecular orbital HOMO and LUMO, molecular electrostatic potential MEP, and electrostatic potential ESP maps have shown that there appear strong non-uniform intra-molecular charge distributions ICT, electron engagements, lone pairs of electrons, π-π conjugative effects based on the bond weakening, and intermolecular hydrogen bonding in the compound. Correspondingly, the molecule with the electrophilic reactive and nucleophilic regions has been noted to exhibit kinetical chemical stability. All the discussions have been confirmed by means of the findings of optimized molecular structures and vibrational frequencies belonging to the molecule.

 This study has identified the characteristic behaviors of N-4-dimethylamino 3,5-dinitrophenylmaleimide molecule using ab initio Hartree-Fock HF and density functional theory DFT based on Beckes three-parameter hybrid exchange functional combined with Lee-Yang-Parr non-local correlation function HFB3LYP and DFTB3LYP at 6-311Gd,p level of theory for the first time. On this basis, the optimized molecular structures, some thermodynamic features at 300 K, function groups of structures, charge distributions-dipole moments, molecular charge transfer regions, spectroscopic characteristic properties, vibrational frequencies, nuclear magnetic resonance chemical shifts of 13C-NMR and 1H-NMR spectra, and corresponding vibrational assignments have been investigated in detail. Comparisons between some experimental findings and theoretical results are performed to test the reliability of the calculation method preferred in the study. The comparison results in high correlation parameters such as R2 0.976 and R2 0.985 for the molecular structures and vibrational frequencies in the DFT and HF calculation levels, respectively. Moreover, the obtained vibrational frequencies and calculated results are in good agreement with the experimental data. Additionally, the simulations of highestlowest occupiedunoccupied molecular orbital HOMO and LUMO, molecular electrostatic potential MEP, and electrostatic potential ESP maps have shown that there appear strong non-uniform intra-molecular charge distributions ICT, electron engagements, lone pairs of electrons, π-π conjugative effects based on the bond weakening, and intermolecular hydrogen bonding in the compound. Correspondingly, the molecule with the electrophilic reactive and nucleophilic regions has been noted to exhibit kinetical chemical stability. All the discussions have been confirmed by means of the findings of optimized molecular structures and vibrational frequencies belonging to the molecule.

 This study has identified the characteristic behaviors of N-4-dimethylamino 3,5-dinitrophenylmaleimide molecule using ab initio Hartree-Fock HF and density functional theory DFT based on Beckes three-parameter hybrid exchange functional combined with Lee-Yang-Parr non-local correlation function HFB3LYP and DFTB3LYP at 6-311Gd,p level of theory for the first time. On this basis, the optimized molecular structures, some thermodynamic features at 300 K, function groups of structures, charge distributions-dipole moments, molecular charge transfer regions, spectroscopic characteristic properties, vibrational frequencies, nuclear magnetic resonance chemical shifts of 13C-NMR and 1H-NMR spectra, and corresponding vibrational assignments have been investigated in detail. Comparisons between some experimental findings and theoretical results are performed to test the reliability of the calculation method preferred in the study. The comparison results in high correlation parameters such as R2 0.976 and R2 0.985 for the molecular structures and vibrational frequencies in the DFT and HF calculation levels, respectively. Moreover, the obtained vibrational frequencies and calculated results are in good agreement with the experimental data. Additionally, the simulations of highestlowest occupiedunoccupied molecular orbital HOMO and LUMO, molecular electrostatic potential MEP, and electrostatic potential ESP maps have shown that there appear strong non-uniform intra-molecular charge distributions ICT, electron engagements, lone pairs of electrons, π-π conjugative effects based on the bond weakening, and intermolecular hydrogen bonding in the compound. Correspondingly, the molecule with the electrophilic reactive and nucleophilic regions has been noted to exhibit kinetical chemical stability. All the discussions have been confirmed by means of the findings of optimized molecular structures and vibrational frequencies belonging to the molecule.

 This study has identified the characteristic behaviors of N-4-dimethylamino 3,5-dinitrophenylmaleimide molecule using ab initio Hartree-Fock HF and density functional theory DFT based on Beckes three-parameter hybrid exchange functional combined with Lee-Yang-Parr non-local correlation function HFB3LYP and DFTB3LYP at 6-311Gd,p level of theory for the first time. On this basis, the optimized molecular structures, some thermodynamic features at 300 K, function groups of structures, charge distributions-dipole moments, molecular charge transfer regions, spectroscopic characteristic properties, vibrational frequencies, nuclear magnetic resonance chemical shifts of 13C-NMR and 1H-NMR spectra, and corresponding vibrational assignments have been investigated in detail. Comparisons between some experimental findings and theoretical results are performed to test the reliability of the calculation method preferred in the study. The comparison results in high correlation parameters such as R2 0.976 and R2 0.985 for the molecular structures and vibrational frequencies in the DFT and HF calculation levels, respectively. Moreover, the obtained vibrational frequencies and calculated results are in good agreement with the experimental data. Additionally, the simulations of highestlowest occupiedunoccupied molecular orbital HOMO and LUMO, molecular electrostatic potential MEP, and electrostatic potential ESP maps have shown that there appear strong non-uniform intra-molecular charge distributions ICT, electron engagements, lone pairs of electrons, π-π conjugative effects based on the bond weakening, and intermolecular hydrogen bonding in the compound. Correspondingly, the molecule with the electrophilic reactive and nucleophilic regions has been noted to exhibit kinetical chemical stability. All the discussions have been confirmed by means of the findings of optimized molecular structures and vibrational frequencies belonging to the molecule.

Makale detayları

A comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide

Yazarlar:

Seda Karaboğa | Gürcan Yıldırım

Yayıncı:

Tokat Gaziosmanpasa University

Dergi:

Journal of New Results in Science Vol.12 Issue 1, pp.27-46

Belge Tipi:

Makale

Yayın Tarihi:

4/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001289052

pISSN:

1304-7981

N-(4-dimethylamino 3

5-dinitrophenyl)maleimide

DFT-HF calculations

HOMO and LUMO

MEP

Molecular structure

Sayı

Makale detayları

A comparative investigation for identification of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide

Yazarlar: Seda Karaboğa | Gürcan Yıldırım

Yayıncı: Tokat Gaziosmanpasa University

Dergi: Journal of New Results in Science Vol.12 Issue 1, pp.27-46

Belge Tipi: Makale

Yayın Tarihi: 4/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001289052

pISSN: 1304-7981

N-(4-dimethylamino 3

5-dinitrophenyl)maleimide

DFT-HF calculations

HOMO and LUMO

MEP

Molecular structure

Sayı

Yazarlar:

Seda Karaboğa | Gürcan Yıldırım

Yayıncı:

Tokat Gaziosmanpasa University

Dergi:

Journal of New Results in Science Vol.12 Issue 1, pp.27-46

Belge Tipi:

Makale

Yayın Tarihi:

4/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001289052

pISSN:

1304-7981