Molecular structure and vibrational spectra of [2-Oxo-2-(4-acetyl) phenyl amino] ethylene methacrylate by density functional theory and ab initio Hartree-Fock calculations

Atalay, Yusuf

dc.contributor.authors	Yakuphanoglu, F; Atalay, Y; Erol, I;
dc.date.accessioned	2020-01-20T08:02:47Z
dc.date.available	2020-01-20T08:02:47Z
dc.date.issued	2005
dc.identifier.citation	Yakuphanoglu, F; Atalay, Y; Erol, I; (2005). Molecular structure and vibrational spectra of [2-Oxo-2-(4-acetyl) phenyl amino] ethylene methacrylate by density functional theory and ab initio Hartree-Fock calculations. MOLECULAR PHYSICS, 103, 3314-3309
dc.identifier.issn	0026-8976
dc.identifier.uri	https://hdl.handle.net/20.500.12619/32333
dc.identifier.uri	https://doi.org/10.1080/00268970500291795
dc.description.abstract	The molecular geometry and vibrational frequencies of the [2-Oxo-2-(4-acetyl) phenyl amino] ethylene methacrylate (APEMA) were examined theoretically using the Hartree-Fock and Density function method (B3LYP) with 6-31G(d) basis set. The calculated geometrical parameters of the investigated molecule were compared with experimental data. Both the calculated structural parameters and vibrational frequencies are in good agreement with the available experimental data.
dc.language	English
dc.publisher	TAYLOR & FRANCIS LTD
dc.subject	Physics
dc.title	Molecular structure and vibrational spectra of [2-Oxo-2-(4-acetyl) phenyl amino] ethylene methacrylate by density functional theory and ab initio Hartree-Fock calculations
dc.type	Article
dc.identifier.volume	103
dc.identifier.startpage	3309
dc.identifier.endpage	3314
dc.contributor.department	Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor	Atalay, Yusuf
dc.relation.journal	MOLECULAR PHYSICS
dc.identifier.wos	WOS:000234467600010
dc.identifier.doi	10.1080/00268970500291795
dc.identifier.eissn	1362-3028
dc.contributor.author	Atalay, Yusuf