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Yıldız, Mustafa. Molecular structure and quantum chemical calculations on a novel bidentate ligand (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2016.
Molecular structure and quantum chemical calculations on a novel bidentate ligand (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol
Name: Unver, Huseyin
Organization :
Ankara University. Faculty of Science
Email :
unverh@ankara.edu.tr
Name: Zeyrek, Celal Tugrul
Organization :
Turkish Atomic Energy Authority. Ankara Nuclear Research and Training Center
Name: Boyacioglu, Bahadir
Organization :
Ankara University. Vocational School of Health Services
Name: Yıldız, Mustafa
Organization :
Canakkale Onsekiz Mart University. Health Services Vocational School
LCSH:
Quantum chemistry
LCSH:
Chemical bonds
-- Mathematical models
LCSH:
Computational chemistry
LCSH:
Phenols
Abstract:
(E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol has been synthesized and
characterized by using elemental analysis, MS, FT-IR, 1H NMR, 13C NMR and UV-visible
spectroscopic and crystallographic techniques. The molecular structure obtained from X-ray
single-crystal analysis of the investigated compound in the ground state has been compared
using Hartree-Fock (HF) and density functional theory DFT with the functional B3LYP using
the 6-311++G(d,p) basis set. The crystal structure has intramolecular and intermolecular
hydrogen bonds (OH
O). The calculated results show good agreement with experimental
values. The nonlinear optical properties are also investigated theoretically. The total
molecular dipole moment (μ), linear polarisability (α), and the first-order hyperpolarisability
(β) were predicted by using DFT.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2016
Modified:
2023-01-12
Issued:
2023-01-12
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn and Chulalongkorn University Faculty of science. Pure and Applied Chemistry International Conference (PACCON 2016) (pp.1499-1505). Bangkok : Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
0.020625 วินาที
Unver, Huseyin
| Title | Contributor | Type |
|---|---|---|
| Molecular structure and quantum chemical calculations on a novel bidentate ligand (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Unver, Huseyin;Zeyrek, Celal Tugrul;Boyacioglu, Bahadir;Yıldız, Mustafa | บทความ/Article |
Zeyrek, Celal Tugrul
| Title | Contributor | Type |
|---|---|---|
| Molecular structure and quantum chemical calculations on a novel bidentate ligand (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Unver, Huseyin;Zeyrek, Celal Tugrul;Boyacioglu, Bahadir;Yıldız, Mustafa | บทความ/Article |
Boyacioglu, Bahadir
| Title | Contributor | Type |
|---|---|---|
| Molecular structure and quantum chemical calculations on a novel bidentate ligand (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Unver, Huseyin;Zeyrek, Celal Tugrul;Boyacioglu, Bahadir;Yıldız, Mustafa | บทความ/Article |
Yıldız, Mustafa
| Title | Contributor | Type |
|---|---|---|
| Molecular structure and quantum chemical calculations on a novel bidentate ligand (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Unver, Huseyin;Zeyrek, Celal Tugrul;Boyacioglu, Bahadir;Yıldız, Mustafa | บทความ/Article |